tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

C71H93F5N8O14 — CID 162171373

IUPACtert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1F.O=C(N[C@H]1CCNC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32FN3O4.C16H22N2O3.C15H20FNO4.C11H14N2O.C2HF3O2.CH4/c1-26(2,3)34-25(33)29-21(15-19-11-7-8-12-22(19)27)16-23(31)30-14-13-20(17-30)28-24(32)18-9-5-4-6-10-18;1-16(2,3)21-15(20)18-10-9-13(11-18)17-14(19)12-7-5-4-6-8-12;1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16;14-11(9-4-2-1-3-5-9)13-10-6-7-12-8-10;3-2(4,5)1(6)7;/h4-12,20-21H,13-17H2,1-3H3,(H,28,32)(H,29,33);4-8,13H,9-11H2,1-3H3,(H,17,19);4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19);1-5,10,12H,6-8H2,(H,13,14);(H,6,7);1H4/t20-,21+;13-;11-;10-;;/m0010../s1
InChIKeyRJWHXVOOFHQSCY-YPFOKERZSA-N
MW1377.56 g/mol
LogP10.89
Rot. Bonds16

About tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 162171373) has the molecular formula C71H93F5N8O14 and a molecular weight of 1377.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID162171373
Molecular FormulaC71H93F5N8O14
Molecular Weight1377.56 g/mol
Exact Mass1376.67
IUPAC Nametert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1F.O=C(N[C@H]1CCNC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32FN3O4.C16H22N2O3.C15H20FNO4.C11H14N2O.C2HF3O2.CH4/c1-26(2,3)34-25(33)29-21(15-19-11-7-8-12-22(19)27)16-23(31)30-14-13-20(17-30)28-24(32)18-9-5-4-6-10-18;1-16(2,3)21-15(20)18-10-9-13(11-18)17-14(19)12-7-5-4-6-8-12;1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16;14-11(9-4-2-1-3-5-9)13-10-6-7-12-8-10;3-2(4,5)1(6)7;/h4-12,20-21H,13-17H2,1-3H3,(H,28,32)(H,29,33);4-8,13H,9-11H2,1-3H3,(H,17,19);4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19);1-5,10,12H,6-8H2,(H,13,14);(H,6,7);1H4/t20-,21+;13-;11-;10-;;/m0010../s1
InChIKeyRJWHXVOOFHQSCY-YPFOKERZSA-N
XLogP10.89
TPSA300.44 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001377.56
LogP ≤ 510.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 69610229
2-amino-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-phenylpropanamide;1-[(3R)-3-[(2-amino-3-phenylpropanoyl)amino]-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carboxamide;tert-butyl N-[1-[[(2R)-4-(2-carbamoylpyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid;1-methylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid);hydrochloride
CID 157351008
N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 158734286
tert-butyl (3R)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 158846807
N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 159286230
N-[(3R)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 159286231
tert-butyl (3R)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 159818702
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)
CID 160022604
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide
CID 160477526
sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate
CID 160892786
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid)
CID 161047510
tert-butyl (3S)-3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 161844714

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 162171373) is tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is C.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1F.O=C(N[C@H]1CCNC1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is RJWHXVOOFHQSCY-YPFOKERZSA-N. The full InChI is InChI=1S/C26H32FN3O4.C16H22N2O3.C15H20FNO4.C11H14N2O.C2HF3O2.CH4/c1-26(2,3)34-25(33)29-21(15-19-11-7-8-12-22(19)27)16-23(31)30-14-13-20(17-30)28-24(32)18-9-5-4-6-10-18;1-16(2,3)21-15(20)18-10-9-13(11-18)17-14(19)12-7-5-4-6-8-12;1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16;14-11(9-4-2-1-3-5-9)13-10-6-7-12-8-10;3-2(4,5)1(6)7;/h4-12,20-21H,13-17H2,1-3H3,(H,28,32)(H,29,33);4-8,13H,9-11H2,1-3H3,(H,17,19);4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19);1-5,10,12H,6-8H2,(H,13,14);(H,6,7);1H4/t20-,21+;13-;11-;10-;;/m0010../s1.
What are the key properties of tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 1377.56 g/mol, XLogP of 10.89, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162171373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).