ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate

C17H23NO3 — CID 91054590

IUPACethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1C[C@H](C)N([C@H](C)c2ccccc2)CC1=O
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)15-10-12(2)18(11-16(15)19)13(3)14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3/t12-,13+,15?/m0/s1
InChIKeyYVWDYPJPTJKFGO-IKCIUXDWSA-N
MW289.38 g/mol
LogP2.59
Rot. Bonds4

About ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate

ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate (PubChem CID 91054590) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate
PubChem CID91054590
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1C[C@H](C)N([C@H](C)c2ccccc2)CC1=O
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)15-10-12(2)18(11-16(15)19)13(3)14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3/t12-,13+,15?/m0/s1
InChIKeyYVWDYPJPTJKFGO-IKCIUXDWSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 175772723
ethyl (2S)-4-methyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697766
ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624703
ethyl (3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 153232522
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11832258
ethyl (3S)-3-hydroxy-3-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11076293
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate
CID 142709046
ethyl 2-methyl-5-(1-phenylethyl)-3,4-dihydropyrazole-4-carboxylate
CID 146474739
ethyl 5-[hydroxy(phenyl)methyl]-2-oxooxolane-3-carboxylate
CID 101462180

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate (CID 91054590) is ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate is CCOC(=O)C1C[C@H](C)N([C@H](C)c2ccccc2)CC1=O.
What is the InChIKey of ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate?
The InChIKey is YVWDYPJPTJKFGO-IKCIUXDWSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-21-17(20)15-10-12(2)18(11-16(15)19)13(3)14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3/t12-,13+,15?/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate?
ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate is sourced from PubChem (CID 91054590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).