ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C21H22N2O4 — CID 8885570

IUPACethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H22N2O4/c1-2-27-21(26)16-8-10-18(11-9-16)22-20(25)17-12-19(24)23(14-17)13-15-6-4-3-5-7-15/h3-11,17H,2,12-14H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyRJCVIBBGYKWCQR-KRWDZBQOSA-N
MW366.42 g/mol
LogP2.85
Rot. Bonds6

About ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate

ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 8885570) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID8885570
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H22N2O4/c1-2-27-21(26)16-8-10-18(11-9-16)22-20(25)17-12-19(24)23(14-17)13-15-6-4-3-5-7-15/h3-11,17H,2,12-14H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyRJCVIBBGYKWCQR-KRWDZBQOSA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885474
methyl 4-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018544
methyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018551
butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 18170420
(3R)-1-benzyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40606403
ethyl 2-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pyridine-4-carboxylate
CID 108755533
(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523040
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
ethyl 4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 84899004
ethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 42905570
ethyl 4-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110426669
ethyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 6471772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 8885570) is ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1.
What is the InChIKey of ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is RJCVIBBGYKWCQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-27-21(26)16-8-10-18(11-9-16)22-20(25)17-12-19(24)23(14-17)13-15-6-4-3-5-7-15/h3-11,17H,2,12-14H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 366.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 8885570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).