4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid

C23H24N2O2 — CID 58973485

IUPAC4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid
SMILESC[C@@H](N[C@H]1CCN(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C23H24N2O2/c1-16(21-8-4-6-17-5-2-3-7-22(17)21)24-19-13-14-25(15-19)20-11-9-18(10-12-20)23(26)27/h2-12,16,19,24H,13-15H2,1H3,(H,26,27)/t16-,19+/m1/s1
InChIKeyBDCLEXSIIWFCSP-APWZRJJASA-N
MW360.46 g/mol
LogP4.47
Rot. Bonds5

About 4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid

4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid (PubChem CID 58973485) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid
PubChem CID58973485
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid
SMILESC[C@@H](N[C@H]1CCN(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C23H24N2O2/c1-16(21-8-4-6-17-5-2-3-7-22(17)21)24-19-13-14-25(15-19)20-11-9-18(10-12-20)23(26)27/h2-12,16,19,24H,13-15H2,1H3,(H,26,27)/t16-,19+/m1/s1
InChIKeyBDCLEXSIIWFCSP-APWZRJJASA-N
XLogP4.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid (CID 58973485) is 4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid is C[C@@H](N[C@H]1CCN(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid?
The InChIKey is BDCLEXSIIWFCSP-APWZRJJASA-N. The full InChI is InChI=1S/C23H24N2O2/c1-16(21-8-4-6-17-5-2-3-7-22(17)21)24-19-13-14-25(15-19)20-11-9-18(10-12-20)23(26)27/h2-12,16,19,24H,13-15H2,1H3,(H,26,27)/t16-,19+/m1/s1.
What are the key properties of 4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid?
4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid has a molecular weight of 360.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 58973485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).