ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate

C24H27NO4 — CID 26321946

IUPACethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)C(=O)c2ccccc2)C1
InChIInChI=1S/C24H27NO4/c1-3-29-23(28)24(16-20-13-8-7-10-18(20)2)14-9-15-25(17-24)22(27)21(26)19-11-5-4-6-12-19/h4-8,10-13H,3,9,14-17H2,1-2H3/t24-/m0/s1
InChIKeySKFSJCLGTVQFJR-DEOSSOPVSA-N
MW393.48 g/mol
LogP3.59
Rot. Bonds6

About ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate

ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate (PubChem CID 26321946) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
PubChem CID26321946
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nameethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)C(=O)c2ccccc2)C1
InChIInChI=1S/C24H27NO4/c1-3-29-23(28)24(16-20-13-8-7-10-18(20)2)14-9-15-25(17-24)22(27)21(26)19-11-5-4-6-12-19/h4-8,10-13H,3,9,14-17H2,1-2H3/t24-/m0/s1
InChIKeySKFSJCLGTVQFJR-DEOSSOPVSA-N
XLogP3.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 45224019
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 25458532
ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42462822
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
CID 26331861
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 45172161
ethyl (3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42094209
ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 45180150
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
ethyl (3R)-1-(4-acetylphenyl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 26396397
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate
CID 26401868
ethyl 3-benzyl-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 45249170

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate (CID 26321946) is ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)C(=O)c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate?
The InChIKey is SKFSJCLGTVQFJR-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-29-23(28)24(16-20-13-8-7-10-18(20)2)14-9-15-25(17-24)22(27)21(26)19-11-5-4-6-12-19/h4-8,10-13H,3,9,14-17H2,1-2H3/t24-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate?
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 26321946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).