3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid

C14H16N2O2 — CID 122129337

IUPAC3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid
SMILESN#C[C@H]1CC[C@@H](NCc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H16N2O2/c15-8-10-4-5-13(7-10)16-9-11-2-1-3-12(6-11)14(17)18/h1-3,6,10,13,16H,4-5,7,9H2,(H,17,18)/t10-,13+/m0/s1
InChIKeyAEMBPYCEPCOTSI-GXFFZTMASA-N
MW244.29 g/mol
LogP2.17
Rot. Bonds4

About 3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid

3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid (PubChem CID 122129337) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid
PubChem CID122129337
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid
SMILESN#C[C@H]1CC[C@@H](NCc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H16N2O2/c15-8-10-4-5-13(7-10)16-9-11-2-1-3-12(6-11)14(17)18/h1-3,6,10,13,16H,4-5,7,9H2,(H,17,18)/t10-,13+/m0/s1
InChIKeyAEMBPYCEPCOTSI-GXFFZTMASA-N
XLogP2.17
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
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CID 156543163
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3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103239145
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carbonitrile
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3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 106362458
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid
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3-[[(4-hydroxycyclohexyl)amino]methyl]benzamide
CID 62998980
3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031637

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid (CID 122129337) is 3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid is N#C[C@H]1CC[C@@H](NCc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid?
The InChIKey is AEMBPYCEPCOTSI-GXFFZTMASA-N. The full InChI is InChI=1S/C14H16N2O2/c15-8-10-4-5-13(7-10)16-9-11-2-1-3-12(6-11)14(17)18/h1-3,6,10,13,16H,4-5,7,9H2,(H,17,18)/t10-,13+/m0/s1.
What are the key properties of 3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid?
3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122129337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).