methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride

C16H23ClN2O3 — CID 120616964

IUPACmethyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-10-4-5-13(16(20)21-3)9-14(10)18-15(19)12-6-7-17-11(2)8-12;/h4-5,9,11-12,17H,6-8H2,1-3H3,(H,18,19);1H/t11-,12-;/m0./s1
InChIKeyMUKIYBOZLNYCSW-FXMYHANSSA-N
MW326.82 g/mol
LogP2.53
Rot. Bonds3

About methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride

methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride (PubChem CID 120616964) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride
PubChem CID120616964
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Namemethyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-10-4-5-13(16(20)21-3)9-14(10)18-15(19)12-6-7-17-11(2)8-12;/h4-5,9,11-12,17H,6-8H2,1-3H3,(H,18,19);1H/t11-,12-;/m0./s1
InChIKeyMUKIYBOZLNYCSW-FXMYHANSSA-N
XLogP2.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride with MolForge

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Related Compounds

(2S,4S)-N-(2,5-dimethylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615925
methyl 4-methyl-3-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102777692
methyl 4-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate
CID 120616157
(2S,4S)-2-methyl-N-[2-methyl-5-(phenylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 120620900
(2S,4S)-2-methyl-N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120634574
(2S,4S)-N-(3-acetamido-4-methylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620817
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038
(2S,4S)-N-(3-acetamido-4-methylphenyl)-2-methylpiperidine-4-carboxamide
CID 120620818
methyl 3-[(4-methoxypyrrolidine-2-carbonyl)amino]-4-methylbenzoate
CID 61213741
methyl 5-methoxy-2-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate
CID 120625991
methyl 4-[[(2-methylpiperidine-4-carbonyl)amino]methyl]benzoate
CID 106739738
(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210206

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride?
The IUPAC name of methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride (CID 120616964) is methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride?
The canonical SMILES for methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride is COC(=O)c1ccc(C)c(NC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl.
What is the InChIKey of methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride?
The InChIKey is MUKIYBOZLNYCSW-FXMYHANSSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-10-4-5-13(16(20)21-3)9-14(10)18-15(19)12-6-7-17-11(2)8-12;/h4-5,9,11-12,17H,6-8H2,1-3H3,(H,18,19);1H/t11-,12-;/m0./s1.
What are the key properties of methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride?
methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 120616964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).