tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C62H84F6N8O12 — CID 123163854

IUPACtert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCN)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H45F3N4O7.C27H39F3N4O5/c1-22(2)42(24-14-11-16-40(20-24)32(46)49-33(3,4)5)29(43)25-18-27-28(19-26(25)35(36,37)38)48-34(6,7)30(44)41(27)17-15-39-31(45)47-21-23-12-9-8-10-13-23;1-16(2)34(17-9-8-11-32(15-17)24(37)39-25(3,4)5)22(35)18-13-20-21(14-19(18)27(28,29)30)38-26(6,7)23(36)33(20)12-10-31/h8-10,12-13,18-19,22,24H,11,14-17,20-21H2,1-7H3,(H,39,45);13-14,16-17H,8-12,15,31H2,1-7H3/t24-;17-/m11/s1
InChIKeyBQIGJCUEXSAKAL-PYOLAJMRSA-N
MW1247.39 g/mol
LogP10.80
Rot. Bonds13

About tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 123163854) has the molecular formula C62H84F6N8O12 and a molecular weight of 1247.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID123163854
Molecular FormulaC62H84F6N8O12
Molecular Weight1247.39 g/mol
Exact Mass1246.61
IUPAC Nametert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCN)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H45F3N4O7.C27H39F3N4O5/c1-22(2)42(24-14-11-16-40(20-24)32(46)49-33(3,4)5)29(43)25-18-27-28(19-26(25)35(36,37)38)48-34(6,7)30(44)41(27)17-15-39-31(45)47-21-23-12-9-8-10-13-23;1-16(2)34(17-9-8-11-32(15-17)24(37)39-25(3,4)5)22(35)18-13-20-21(14-19(18)27(28,29)30)38-26(6,7)23(36)33(20)12-10-31/h8-10,12-13,18-19,22,24H,11,14-17,20-21H2,1-7H3,(H,39,45);13-14,16-17H,8-12,15,31H2,1-7H3/t24-;17-/m11/s1
InChIKeyBQIGJCUEXSAKAL-PYOLAJMRSA-N
XLogP10.80
TPSA223.13 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.39
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-((2-(1-(2-(3-oxo-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)ethyl)piperidin-4-yl)benzamido)methyl)piperidine-1-carboxylate
CID 24804816
N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155522508
N-isopropyl-3-oxo-N-(4-((1,2,3,4-tetrahydroisoquinolin-6-yl)carbamoyl)benzyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxamide 2,2,2-trifluoroacetate
CID 169785641
N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171975629
2-{6-[2-(2,3-Dimethylphenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL}-N-phenylpropanamide
CID 46034729
N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 46035266
2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide
CID 46154934
[(1R)-1-(2-methylpropanoyloxy)ethyl] (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872017
N-[[4-[[2-(6-aminohexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide
CID 169784385
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[2-(methoxymethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49871832
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49871833
1-(2,2-difluoroacetyl)oxyethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872210

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 123163854) is tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCN)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is BQIGJCUEXSAKAL-PYOLAJMRSA-N. The full InChI is InChI=1S/C35H45F3N4O7.C27H39F3N4O5/c1-22(2)42(24-14-11-16-40(20-24)32(46)49-33(3,4)5)29(43)25-18-27-28(19-26(25)35(36,37)38)48-34(6,7)30(44)41(27)17-15-39-31(45)47-21-23-12-9-8-10-13-23;1-16(2)34(17-9-8-11-32(15-17)24(37)39-25(3,4)5)22(35)18-13-20-21(14-19(18)27(28,29)30)38-26(6,7)23(36)33(20)12-10-31/h8-10,12-13,18-19,22,24H,11,14-17,20-21H2,1-7H3,(H,39,45);13-14,16-17H,8-12,15,31H2,1-7H3/t24-;17-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 1247.39 g/mol, XLogP of 10.80, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 123163854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).