tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride

C134H173Cl2F12N11O20 — CID 162112633

IUPACtert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride
SMILESCC(C)(C)C1CCC(=O)CC1.CC(C)(C)C1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCCC(=O)O)cc1.CC(C)(C)C1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)CCCN.CC(C)(C)OC(=O)CCCNC(=O)c1ccc(CN2C(=O)C(c3ccc(C(F)(F)F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1.CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(C(F)(F)F)cc1.COC(=O)c1ccc(CN)cc1.Cl.Cl
InChIInChI=1S/C35H44F3N3O4.C31H36F3N3O4.C27H29F3N2O3.C14H16F3NO4.C10H18O.C9H11NO2.C8H17NO2.2ClH/c1-32(2,3)26-17-19-34(20-18-26)40-29(24-13-15-27(16-14-24)35(36,37)38)31(44)41(34)22-23-9-11-25(12-10-23)30(43)39-21-7-8-28(42)45-33(4,5)6;1-29(2,3)23-14-16-30(17-15-23)36-26(21-10-12-24(13-11-21)31(32,33)34)28(41)37(30)19-20-6-8-22(9-7-20)27(40)35-18-4-5-25(38)39;1-25(2,3)20-12-14-26(15-13-20)31-22(18-8-10-21(11-9-18)27(28,29)30)23(33)32(26)16-17-4-6-19(7-5-17)24(34)35;1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)14(15,16)17;1-10(2,3)8-4-6-9(11)7-5-8;1-12-9(11)8-4-2-7(6-10)3-5-8;1-8(2,3)11-7(10)5-4-6-9;;/h9-16,26H,7-8,17-22H2,1-6H3,(H,39,43);6-13,23H,4-5,14-19H2,1-3H3,(H,35,40)(H,38,39);4-11,20H,12-16H2,1-3H3,(H,34,35);4-7,10H,1-3H3,(H,18,21)(H,19,20);8H,4-7H2,1-3H3;2-5H,6,10H2,1H3;4-6,9H2,1-3H3;2*1H
InChIKeyXWYKBOLKIVJFBT-UHFFFAOYSA-N
MW2556.80 g/mol
LogP28.54
Rot. Bonds28

About tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride

tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride (PubChem CID 162112633) has the molecular formula C134H173Cl2F12N11O20 and a molecular weight of 2556.80 g/mol. Its IUPAC name is tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride
PubChem CID162112633
Molecular FormulaC134H173Cl2F12N11O20
Molecular Weight2556.80 g/mol
Exact Mass2554.20
IUPAC Nametert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride
SMILESCC(C)(C)C1CCC(=O)CC1.CC(C)(C)C1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCCC(=O)O)cc1.CC(C)(C)C1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)CCCN.CC(C)(C)OC(=O)CCCNC(=O)c1ccc(CN2C(=O)C(c3ccc(C(F)(F)F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1.CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(C(F)(F)F)cc1.COC(=O)c1ccc(CN)cc1.Cl.Cl
InChIInChI=1S/C35H44F3N3O4.C31H36F3N3O4.C27H29F3N2O3.C14H16F3NO4.C10H18O.C9H11NO2.C8H17NO2.2ClH/c1-32(2,3)26-17-19-34(20-18-26)40-29(24-13-15-27(16-14-24)35(36,37)38)31(44)41(34)22-23-9-11-25(12-10-23)30(43)39-21-7-8-28(42)45-33(4,5)6;1-29(2,3)23-14-16-30(17-15-23)36-26(21-10-12-24(13-11-21)31(32,33)34)28(41)37(30)19-20-6-8-22(9-7-20)27(40)35-18-4-5-25(38)39;1-25(2,3)20-12-14-26(15-13-20)31-22(18-8-10-21(11-9-18)27(28,29)30)23(33)32(26)16-17-4-6-19(7-5-17)24(34)35;1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)14(15,16)17;1-10(2,3)8-4-6-9(11)7-5-8;1-12-9(11)8-4-2-7(6-10)3-5-8;1-8(2,3)11-7(10)5-4-6-9;;/h9-16,26H,7-8,17-22H2,1-6H3,(H,39,43);6-13,23H,4-5,14-19H2,1-3H3,(H,35,40)(H,38,39);4-11,20H,12-16H2,1-3H3,(H,34,35);4-7,10H,1-3H3,(H,18,21)(H,19,20);8H,4-7H2,1-3H3;2-5H,6,10H2,1H3;4-6,9H2,1-3H3;2*1H
InChIKeyXWYKBOLKIVJFBT-UHFFFAOYSA-N
XLogP28.54
TPSA454.45 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002556.80
LogP ≤ 528.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride?
The IUPAC name of tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride (CID 162112633) is tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride.
What is the SMILES notation for tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride?
The canonical SMILES for tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride is CC(C)(C)C1CCC(=O)CC1.CC(C)(C)C1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCCC(=O)O)cc1.CC(C)(C)C1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)CCCN.CC(C)(C)OC(=O)CCCNC(=O)c1ccc(CN2C(=O)C(c3ccc(C(F)(F)F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1.CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(C(F)(F)F)cc1.COC(=O)c1ccc(CN)cc1.Cl.Cl.
What is the InChIKey of tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride?
The InChIKey is XWYKBOLKIVJFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N3O4.C31H36F3N3O4.C27H29F3N2O3.C14H16F3NO4.C10H18O.C9H11NO2.C8H17NO2.2ClH/c1-32(2,3)26-17-19-34(20-18-26)40-29(24-13-15-27(16-14-24)35(36,37)38)31(44)41(34)22-23-9-11-25(12-10-23)30(43)39-21-7-8-28(42)45-33(4,5)6;1-29(2,3)23-14-16-30(17-15-23)36-26(21-10-12-24(13-11-21)31(32,33)34)28(41)37(30)19-20-6-8-22(9-7-20)27(40)35-18-4-5-25(38)39;1-25(2,3)20-12-14-26(15-13-20)31-22(18-8-10-21(11-9-18)27(28,29)30)23(33)32(26)16-17-4-6-19(7-5-17)24(34)35;1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)14(15,16)17;1-10(2,3)8-4-6-9(11)7-5-8;1-12-9(11)8-4-2-7(6-10)3-5-8;1-8(2,3)11-7(10)5-4-6-9;;/h9-16,26H,7-8,17-22H2,1-6H3,(H,39,43);6-13,23H,4-5,14-19H2,1-3H3,(H,35,40)(H,38,39);4-11,20H,12-16H2,1-3H3,(H,34,35);4-7,10H,1-3H3,(H,18,21)(H,19,20);8H,4-7H2,1-3H3;2-5H,6,10H2,1H3;4-6,9H2,1-3H3;2*1H.
What are the key properties of tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride?
tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride has a molecular weight of 2556.80 g/mol, XLogP of 28.54, 28 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminobutanoate;tert-butyl 4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoate;4-tert-butylcyclohexan-1-one;4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]butanoic acid;methyl 4-(aminomethyl)benzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid;dihydrochloride is sourced from PubChem (CID 162112633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).