3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid

C17H22N2O3 — CID 122018200

IUPAC3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1[C@@H]2CC[C@H]1CC(c1ccccc1)C2
InChIInChI=1S/C17H22N2O3/c20-16(21)8-9-18-17(22)19-14-6-7-15(19)11-13(10-14)12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,22)(H,20,21)/t13?,14-,15+
InChIKeyVQNMQHIRVOJFEO-GOOCMWNKSA-N
MW302.37 g/mol
LogP2.58
Rot. Bonds4

About 3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid

3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid (PubChem CID 122018200) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid
PubChem CID122018200
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1[C@@H]2CC[C@H]1CC(c1ccccc1)C2
InChIInChI=1S/C17H22N2O3/c20-16(21)8-9-18-17(22)19-14-6-7-15(19)11-13(10-14)12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,22)(H,20,21)/t13?,14-,15+
InChIKeyVQNMQHIRVOJFEO-GOOCMWNKSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[(2-phenylazetidine-1-carbonyl)amino]propanoic acid
CID 122019325
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 122021925
(1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 129409721
(5S)-N-(5-hydroxy-2-adamantyl)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 52939378
4-[(2-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122021569
7-azabicyclo[2.2.1]heptan-7-yl-(4-phenylcyclohexyl)methanone
CID 167913820
N-(3-phenylpropyl)-3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134161266
N-(2-hydroxyethyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 130840758
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
(1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 129423882
4-[[2-(4-phenylcyclohexyl)acetyl]amino]butanoic acid
CID 119170948

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid (CID 122018200) is 3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1[C@@H]2CC[C@H]1CC(c1ccccc1)C2.
What is the InChIKey of 3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid?
The InChIKey is VQNMQHIRVOJFEO-GOOCMWNKSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16(21)8-9-18-17(22)19-14-6-7-15(19)11-13(10-14)12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,22)(H,20,21)/t13?,14-,15+.
What are the key properties of 3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid?
3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).