[2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

C24H28N2O4 — CID 7729167

IUPAC[2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C24H28N2O4/c1-2-3-7-18-10-12-21(13-11-18)25-22(27)17-30-24(29)20-14-23(28)26(16-20)15-19-8-5-4-6-9-19/h4-6,8-13,20H,2-3,7,14-17H2,1H3,(H,25,27)/t20-/m0/s1
InChIKeyFKKYWBQUUKUOAZ-FQEVSTJZSA-N
MW408.50 g/mol
LogP3.56
Rot. Bonds9

About [2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 7729167) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID7729167
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C24H28N2O4/c1-2-3-7-18-10-12-21(13-11-18)25-22(27)17-30-24(29)20-14-23(28)26(16-20)15-19-8-5-4-6-9-19/h4-6,8-13,20H,2-3,7,14-17H2,1H3,(H,25,27)/t20-/m0/s1
InChIKeyFKKYWBQUUKUOAZ-FQEVSTJZSA-N
XLogP3.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9067828
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7729169
[2-(4-iodoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2397418
[2-(4-carbamoylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3930218
[2-oxo-2-(4-sulfamoylanilino)ethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2468863
[2-(4-acetylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898719
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898662
(2-anilino-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798677
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5223111
[2-(2-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 1180424
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 7729167) is [2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is CCCCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FKKYWBQUUKUOAZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-2-3-7-18-10-12-21(13-11-18)25-22(27)17-30-24(29)20-14-23(28)26(16-20)15-19-8-5-4-6-9-19/h4-6,8-13,20H,2-3,7,14-17H2,1H3,(H,25,27)/t20-/m0/s1.
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7729167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).