ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate

C21H22N2O4 — CID 102590638

IUPACethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)C(=O)CCN1NC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-2-27-21(26)19-18(15-9-5-3-6-10-15)17(24)13-14-23(19)22-20(25)16-11-7-4-8-12-16/h3-12,18-19H,2,13-14H2,1H3,(H,22,25)/t18-,19-/m0/s1
InChIKeyCXLLPRLRKCYLQH-OALUTQOASA-N
MW366.42 g/mol
LogP2.32
Rot. Bonds5

About ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate

ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate (PubChem CID 102590638) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate
PubChem CID102590638
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)C(=O)CCN1NC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-2-27-21(26)19-18(15-9-5-3-6-10-15)17(24)13-14-23(19)22-20(25)16-11-7-4-8-12-16/h3-12,18-19H,2,13-14H2,1H3,(H,22,25)/t18-,19-/m0/s1
InChIKeyCXLLPRLRKCYLQH-OALUTQOASA-N
XLogP2.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685958
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685957
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 18208836
Ethyl (2R,3S)-1-(4-fluorobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581357
Ethyl (2R,3S)-1-benzamido-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581365
(2S,3S)-Ethyl 1-(4-fluorobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 46174205
Methyl 2-benzamido-3-oxo-1,4-dihydroisoquinoline-1-carboxylate
CID 328783
Ethyl (2R,3S)-1-benzamido-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581356
Ethyl (2R,3S)-1-benzamido-5-oxo-3-(p-tolyl)pyrrolidine-2-carboxylate
CID 71581382
Ethyl 2-(2-benzoylhydrazinyl)-3-methyl-4-oxo-4-phenylbutanoate
CID 11537674
ethyl (2R)-2-(2-benzoylhydrazinyl)-4-oxo-4-phenylbutanoate
CID 11739310
ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate
CID 15547633

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate (CID 102590638) is ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)C(=O)CCN1NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate?
The InChIKey is CXLLPRLRKCYLQH-OALUTQOASA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-27-21(26)19-18(15-9-5-3-6-10-15)17(24)13-14-23(19)22-20(25)16-11-7-4-8-12-16/h3-12,18-19H,2,13-14H2,1H3,(H,22,25)/t18-,19-/m0/s1.
What are the key properties of ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate?
ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-benzamido-4-oxo-3-phenylpiperidine-2-carboxylate is sourced from PubChem (CID 102590638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).