4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid

C14H18N2O4 — CID 122020589

IUPAC4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCC[C@H](O)C2)cc1
InChIInChI=1S/C14H18N2O4/c17-12-2-1-7-16(9-12)14(20)15-8-10-3-5-11(6-4-10)13(18)19/h3-6,12,17H,1-2,7-9H2,(H,15,20)(H,18,19)/t12-/m0/s1
InChIKeyQIZLMZGTRVHWHB-LBPRGKRZSA-N
MW278.31 g/mol
LogP1.05
Rot. Bonds3

About 4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020589) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020589
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCC[C@H](O)C2)cc1
InChIInChI=1S/C14H18N2O4/c17-12-2-1-7-16(9-12)14(20)15-8-10-3-5-11(6-4-10)13(18)19/h3-6,12,17H,1-2,7-9H2,(H,15,20)(H,18,19)/t12-/m0/s1
InChIKeyQIZLMZGTRVHWHB-LBPRGKRZSA-N
XLogP1.05
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020331
4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019519
3-hydroxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-1-carboxamide
CID 110901464
4-[(3-hydroxypiperidine-1-carbonyl)amino]benzoic acid
CID 61439140
4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020615
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxypiperidine-1-carboxamide
CID 87002970
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019649
4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020475
N-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypiperidine-1-carboxamide
CID 110922318
4-[[(2-cyclobutylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122019573

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020589) is 4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCC[C@H](O)C2)cc1.
What is the InChIKey of 4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is QIZLMZGTRVHWHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-12-2-1-7-16(9-12)14(20)15-8-10-3-5-11(6-4-10)13(18)19/h3-6,12,17H,1-2,7-9H2,(H,15,20)(H,18,19)/t12-/m0/s1.
What are the key properties of 4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).