ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate

C23H28N2O3 — CID 51724183

IUPACethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)C1
InChIInChI=1S/C23H28N2O3/c1-3-28-23(27)19-10-7-15-25(16-19)21(18-8-5-4-6-9-18)22(26)24-20-13-11-17(2)12-14-20/h4-6,8-9,11-14,19,21H,3,7,10,15-16H2,1-2H3,(H,24,26)/t19-,21-/m0/s1
InChIKeySEOZXBYPFJRBGM-FPOVZHCZSA-N
MW380.49 g/mol
LogP3.95
Rot. Bonds6

About ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate

ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate (PubChem CID 51724183) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
PubChem CID51724183
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nameethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)C1
InChIInChI=1S/C23H28N2O3/c1-3-28-23(27)19-10-7-15-25(16-19)21(18-8-5-4-6-9-18)22(26)24-20-13-11-17(2)12-14-20/h4-6,8-9,11-14,19,21H,3,7,10,15-16H2,1-2H3,(H,24,26)/t19-,21-/m0/s1
InChIKeySEOZXBYPFJRBGM-FPOVZHCZSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide
CID 9304552
ethyl (3S)-1-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
CID 51724508
(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide
CID 9267870
ethyl (3R)-1-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]piperidine-3-carboxylate
CID 27069320
ethyl 1-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46800902
ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
CID 98764431
ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate
CID 84756609
ethyl 1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxylate
CID 9046776
2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid
CID 84748747
(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-methylphenyl)-2-phenylacetamide
CID 30126358
ethyl (2S)-2-phenyl-2-[(3S)-3-sulfamoylpiperidin-1-yl]acetate
CID 124740002
ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444749

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate (CID 51724183) is ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN([C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate?
The InChIKey is SEOZXBYPFJRBGM-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-3-28-23(27)19-10-7-15-25(16-19)21(18-8-5-4-6-9-18)22(26)24-20-13-11-17(2)12-14-20/h4-6,8-9,11-14,19,21H,3,7,10,15-16H2,1-2H3,(H,24,26)/t19-,21-/m0/s1.
What are the key properties of ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate is sourced from PubChem (CID 51724183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).