propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride

C19H29ClN2O3 — CID 120618939

IUPACpropan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCC(C)OC(=O)CC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1ccccc1.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-13(2)24-18(22)12-17(15-7-5-4-6-8-15)21-19(23)16-9-10-20-14(3)11-16;/h4-8,13-14,16-17,20H,9-12H2,1-3H3,(H,21,23);1H/t14-,16-,17?;/m0./s1
InChIKeyOSCXSFXWWDGDSP-RKHMZATASA-N
MW368.91 g/mol
LogP3.00
Rot. Bonds6

About propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride

propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride (PubChem CID 120618939) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride
PubChem CID120618939
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Namepropan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCC(C)OC(=O)CC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1ccccc1.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-13(2)24-18(22)12-17(15-7-5-4-6-8-15)21-19(23)16-9-10-20-14(3)11-16;/h4-8,13-14,16-17,20H,9-12H2,1-3H3,(H,21,23);1H/t14-,16-,17?;/m0./s1
InChIKeyOSCXSFXWWDGDSP-RKHMZATASA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-phenyl-3-(piperidine-4-carbonylamino)propanoate
CID 119274330
(2S,4S)-2-methyl-N-(3-methyl-1-phenylbutyl)piperidine-4-carboxamide;hydrochloride
CID 120618230
2-methyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 106738514
2-methyl-N-(2-methyl-1-phenylpropyl)piperidine-4-carboxamide
CID 106738958
ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate;hydrochloride
CID 120638127
ethyl 3-(2-methylphenyl)-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]propanoate
CID 120638128
(2S,4S)-N-[cyclopentyl(phenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120624090
(2S,4S)-2-methyl-N-[2-(oxolan-3-yl)-1-phenylethyl]piperidine-4-carboxamide
CID 120640059
N-(2,2-dimethyl-1-phenylpropyl)-2-methylpiperidine-4-carboxamide
CID 106738996
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
propan-2-yl 3-phenyl-3-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]propanoate
CID 47043068
propan-2-yl 3-(oxolane-2-carbonylamino)-3-phenylpropanoate
CID 43048320

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride (CID 120618939) is propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride is CC(C)OC(=O)CC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1ccccc1.Cl.
What is the InChIKey of propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is OSCXSFXWWDGDSP-RKHMZATASA-N. The full InChI is InChI=1S/C19H28N2O3.ClH/c1-13(2)24-18(22)12-17(15-7-5-4-6-8-15)21-19(23)16-9-10-20-14(3)11-16;/h4-8,13-14,16-17,20H,9-12H2,1-3H3,(H,21,23);1H/t14-,16-,17?;/m0./s1.
What are the key properties of propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride?
propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 120618939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).