ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate

C21H22N2O4 — CID 71581382

IUPACethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)CC(=O)N1NC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-3-27-21(26)19-17(15-11-9-14(2)10-12-15)13-18(24)23(19)22-20(25)16-7-5-4-6-8-16/h4-12,17,19H,3,13H2,1-2H3,(H,22,25)/t17-,19+/m0/s1
InChIKeyYDUBLCKDZQXRSW-PKOBYXMFSA-N
MW366.42 g/mol
LogP2.59
Rot. Bonds5

About ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate

ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 71581382) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID71581382
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)CC(=O)N1NC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-3-27-21(26)19-17(15-11-9-14(2)10-12-15)13-18(24)23(19)22-20(25)16-7-5-4-6-8-16/h4-12,17,19H,3,13H2,1-2H3,(H,22,25)/t17-,19+/m0/s1
InChIKeyYDUBLCKDZQXRSW-PKOBYXMFSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate
CID 46879307
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
Ethyl (2R,3S)-1-(1-naphthamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581352
Ethyl (2R,3S)-1-(3-bromobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581353
Ethyl (2R,3S)-1-benzamido-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581356
Ethyl (2R,3S)-1-benzamido-3-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581360
Ethyl (2R,3S)-1-(4-bromobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581373
Ethyl (2R,3S)-1-(4-chlorobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581384
Ethyl (2R,3S)-1-benzamido-3-(naphthalen-1-yl)-5-oxopyrrolidine-2-carboxylate
CID 71581389
Ethyl (2R,3S)-1-benzamido-3-(4-bromophenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581405

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate (CID 71581382) is ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)CC(=O)N1NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is YDUBLCKDZQXRSW-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-27-21(26)19-17(15-11-9-14(2)10-12-15)13-18(24)23(19)22-20(25)16-7-5-4-6-8-16/h4-12,17,19H,3,13H2,1-2H3,(H,22,25)/t17-,19+/m0/s1.
What are the key properties of ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate?
ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-benzamido-3-(4-methylphenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 71581382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).