3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid

C25H36N2O4 — CID 67183097

IUPAC3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C25H36N2O4/c28-23-8-4-7-19(15-23)20-13-21-9-10-22(14-20)27(21)12-11-26(24(29)16-25(30)31)17-18-5-2-1-3-6-18/h4,7-8,15,18,20-22,28H,1-3,5-6,9-14,16-17H2,(H,30,31)/t20?,21-,22+
InChIKeyFVZOHPCTCALDNC-FRIKZZABSA-N
MW428.57 g/mol
LogP3.99
Rot. Bonds8

About 3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid

3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid (PubChem CID 67183097) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid
PubChem CID67183097
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C25H36N2O4/c28-23-8-4-7-19(15-23)20-13-21-9-10-22(14-20)27(21)12-11-26(24(29)16-25(30)31)17-18-5-2-1-3-6-18/h4,7-8,15,18,20-22,28H,1-3,5-6,9-14,16-17H2,(H,30,31)/t20?,21-,22+
InChIKeyFVZOHPCTCALDNC-FRIKZZABSA-N
XLogP3.99
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid
CID 67183099
methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate
CID 67183117
N-benzyl-N-[(2R)-1-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]acetamide
CID 67183336
N-(cyclohexylmethyl)-1-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclopropane-1-carboxamide
CID 67183354
N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclopentanecarboxamide
CID 67183448
N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
CID 67183480
N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide
CID 67183597
4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid
CID 67183646
N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-2-phenylacetamide
CID 67183691
N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide
CID 67183698
methyl 4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate
CID 67183774
2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 67183777

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid (CID 67183097) is 3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1.
What is the InChIKey of 3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid?
The InChIKey is FVZOHPCTCALDNC-FRIKZZABSA-N. The full InChI is InChI=1S/C25H36N2O4/c28-23-8-4-7-19(15-23)20-13-21-9-10-22(14-20)27(21)12-11-26(24(29)16-25(30)31)17-18-5-2-1-3-6-18/h4,7-8,15,18,20-22,28H,1-3,5-6,9-14,16-17H2,(H,30,31)/t20?,21-,22+.
What are the key properties of 3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid?
3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid has a molecular weight of 428.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 67183097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).