ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride

C19H29ClN2O3 — CID 120638127

IUPACethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1ccccc1C.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-4-24-18(22)12-17(16-8-6-5-7-13(16)2)21-19(23)15-9-10-20-14(3)11-15;/h5-8,14-15,17,20H,4,9-12H2,1-3H3,(H,21,23);1H/t14-,15-,17?;/m0./s1
InChIKeyABCVVQWEYCPSOB-NEFPWCPUSA-N
MW368.91 g/mol
LogP2.92
Rot. Bonds6

About ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride

ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride (PubChem CID 120638127) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride
PubChem CID120638127
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Nameethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1ccccc1C.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-4-24-18(22)12-17(16-8-6-5-7-13(16)2)21-19(23)15-9-10-20-14(3)11-15;/h5-8,14-15,17,20H,4,9-12H2,1-3H3,(H,21,23);1H/t14-,15-,17?;/m0./s1
InChIKeyABCVVQWEYCPSOB-NEFPWCPUSA-N
XLogP2.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate
CID 120638128
propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride
CID 120618939
(2S,4S)-N-[1-(2,3-dimethylphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120633740
2-methyl-N-[1-(2-methylphenyl)propan-2-yl]piperidine-4-carboxamide
CID 106739216
(2S,4S)-2-methyl-N-(3-methyl-1-phenylbutyl)piperidine-4-carboxamide;hydrochloride
CID 120618230
N-[3-methyl-1-(2-methylphenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 119323124
ethyl (3R)-3-(2-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 7045199
(2S,4S)-N-[1-(4-methoxyphenyl)propyl]-2-methylpiperidine-4-carboxamide
CID 120618239
(2S,4S)-2-methyl-N-[2-(2-methylphenoxy)ethyl]piperidine-4-carboxamide;hydrochloride
CID 120624791
2-methyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 106738514
ethyl 3-[(2-methylpiperidine-4-carbonyl)amino]propanoate
CID 106739889
ethyl 3-(4-bromophenyl)-3-(piperidine-4-carbonylamino)propanoate;hydrochloride
CID 119316763

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride (CID 120638127) is ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride is CCOC(=O)CC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1ccccc1C.Cl.
What is the InChIKey of ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride?
The InChIKey is ABCVVQWEYCPSOB-NEFPWCPUSA-N. The full InChI is InChI=1S/C19H28N2O3.ClH/c1-4-24-18(22)12-17(16-8-6-5-7-13(16)2)21-19(23)15-9-10-20-14(3)11-15;/h5-8,14-15,17,20H,4,9-12H2,1-3H3,(H,21,23);1H/t14-,15-,17?;/m0./s1.
What are the key properties of ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride?
ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 120638127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).