4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride

C16H23ClN2O3 — CID 174801370

IUPAC4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)[C@@]1(C)CCCCN1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-11(12-5-7-13(8-6-12)14(19)20)18-15(21)16(2)9-3-4-10-17-16;/h5-8,11,17H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20);1H/t11-,16+;/m0./s1
InChIKeyBKOIGOKGKSIHOB-DFIJPDEKSA-N
MW326.82 g/mol
LogP2.52
Rot. Bonds4

About 4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride

4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride (PubChem CID 174801370) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride
PubChem CID174801370
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)[C@@]1(C)CCCCN1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-11(12-5-7-13(8-6-12)14(19)20)18-15(21)16(2)9-3-4-10-17-16;/h5-8,11,17H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20);1H/t11-,16+;/m0./s1
InChIKeyBKOIGOKGKSIHOB-DFIJPDEKSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylpiperidine-2-carboxamide
CID 104597060
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxamide
CID 81364307
2-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrrolidine-2-carboxamide
CID 81410580
2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]piperidine-2-carboxamide
CID 104597062
4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid
CID 104596566
2-methyl-N-(2-methyl-1-phenylpropyl)piperidine-2-carboxamide
CID 104596225
(2S)-2-methyl-N-(1-naphthalen-2-ylethyl)pyrrolidine-2-carboxamide
CID 141351308
2-methyl-N-[2-oxo-2-(1-phenylethylamino)ethyl]pyrrolidine-2-carboxamide
CID 132850278
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylpiperidine-2-carboxamide
CID 104597078
methyl 2-[(2-methylpiperidine-2-carbonyl)amino]-2-phenylacetate
CID 104596729
N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpiperidine-2-carboxamide
CID 110027378
2-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81379976

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride (CID 174801370) is 4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride is C[C@H](NC(=O)[C@@]1(C)CCCCN1)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The InChIKey is BKOIGOKGKSIHOB-DFIJPDEKSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-11(12-5-7-13(8-6-12)14(19)20)18-15(21)16(2)9-3-4-10-17-16;/h5-8,11,17H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20);1H/t11-,16+;/m0./s1.
What are the key properties of 4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 174801370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).