methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid

C72H90F3N3O10 — CID 162237814

IUPACmethyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1N.COC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H33NO3.C27H31NO3.C15H25NO2.C2HF3O2/c1-32-26(30)12-8-3-2-7-11-25-23-17-18-24(19-23)27(25)29-28(31)22-15-13-21(14-16-22)20-9-5-4-6-10-20;29-25(30)11-7-2-1-6-10-24-22-16-17-23(18-22)26(24)28-27(31)21-14-12-20(13-15-21)19-8-4-3-5-9-19;1-18-14(17)7-5-3-2-4-6-13-11-8-9-12(10-11)15(13)16;3-2(4,5)1(6)7/h2,4-7,9-10,13-16,23-25,27H,3,8,11-12,17-19H2,1H3,(H,29,31);1,3-6,8-9,12-15,22-24,26H,2,7,10-11,16-18H2,(H,28,31)(H,29,30);2,4,11-13,15H,3,5-10,16H2,1H3;(H,6,7)/b7-2-;6-1-;4-2-;/t23-,24+,25+,27+;22-,23+,24+,26+;11-,12+,13+,15+;/m000./s1
InChIKeyXKFYRRWCQGXSCZ-JCEPFHKKSA-N
MW1214.52 g/mol
LogP14.77
Rot. Bonds24

About methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid

methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 162237814) has the molecular formula C72H90F3N3O10 and a molecular weight of 1214.52 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID162237814
Molecular FormulaC72H90F3N3O10
Molecular Weight1214.52 g/mol
Exact Mass1213.66
IUPAC Namemethyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1N.COC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H33NO3.C27H31NO3.C15H25NO2.C2HF3O2/c1-32-26(30)12-8-3-2-7-11-25-23-17-18-24(19-23)27(25)29-28(31)22-15-13-21(14-16-22)20-9-5-4-6-10-20;29-25(30)11-7-2-1-6-10-24-22-16-17-23(18-22)26(24)28-27(31)21-14-12-20(13-15-21)19-8-4-3-5-9-19;1-18-14(17)7-5-3-2-4-6-13-11-8-9-12(10-11)15(13)16;3-2(4,5)1(6)7/h2,4-7,9-10,13-16,23-25,27H,3,8,11-12,17-19H2,1H3,(H,29,31);1,3-6,8-9,12-15,22-24,26H,2,7,10-11,16-18H2,(H,28,31)(H,29,30);2,4,11-13,15H,3,5-10,16H2,1H3;(H,6,7)/b7-2-;6-1-;4-2-;/t23-,24+,25+,27+;22-,23+,24+,26+;11-,12+,13+,15+;/m000./s1
InChIKeyXKFYRRWCQGXSCZ-JCEPFHKKSA-N
XLogP14.77
TPSA211.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.52
LogP ≤ 514.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,2S)-N-tert-butyl-2-propan-2-ylcyclopentane-1-carboxamide;cis-(1S,2S)-N,N-dimethyl-2-propan-2-ylcyclopentane-1-carboxamide;cis-(1S,2S)-N,2-di(propan-2-yl)cyclopentane-1-carboxamide;cis-(1S,2S)-N-ethyl-2-propan-2-ylcyclopentane-1-carboxamide;cumene;N-methyl-4-propan-2-ylbenzamide;methyl 2-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentane-1-carboxamide;trans-(1R,2S)-N-ethyl-2-propan-2-ylcyclopentane-1-carboxamide;trans-(1R,2S)-N-methyl-2-propan-2-ylcyclopentane-1-carboxamide;trans-methyl (1R,2S)-2-propan-2-ylcyclopentane-1-carboxylate;trans-(1R,2S)-2-propan-2-ylcyclopentane-1-carboxamide;1,1,1-trifluoro-2-methylpropane
CID 160627861
methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 91335283
(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate
CID 164956360

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid (CID 162237814) is methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid is COC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1N.COC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XKFYRRWCQGXSCZ-JCEPFHKKSA-N. The full InChI is InChI=1S/C28H33NO3.C27H31NO3.C15H25NO2.C2HF3O2/c1-32-26(30)12-8-3-2-7-11-25-23-17-18-24(19-23)27(25)29-28(31)22-15-13-21(14-16-22)20-9-5-4-6-10-20;29-25(30)11-7-2-1-6-10-24-22-16-17-23(18-22)26(24)28-27(31)21-14-12-20(13-15-21)19-8-4-3-5-9-19;1-18-14(17)7-5-3-2-4-6-13-11-8-9-12(10-11)15(13)16;3-2(4,5)1(6)7/h2,4-7,9-10,13-16,23-25,27H,3,8,11-12,17-19H2,1H3,(H,29,31);1,3-6,8-9,12-15,22-24,26H,2,7,10-11,16-18H2,(H,28,31)(H,29,30);2,4,11-13,15H,3,5-10,16H2,1H3;(H,6,7)/b7-2-;6-1-;4-2-;/t23-,24+,25+,27+;22-,23+,24+,26+;11-,12+,13+,15+;/m000./s1.
What are the key properties of methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid?
methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1214.52 g/mol, XLogP of 14.77, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,2R,3R,4R)-3-amino-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,3R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162237814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).