(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate

C18H23BrN2O4 — CID 8880017

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C18H23BrN2O4/c1-12(2)16(20-17(23)13-5-7-14(19)8-6-13)18(24)25-11-15(22)21-9-3-4-10-21/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyWXCLQNQYWKPLHY-INIZCTEOSA-N
MW411.30 g/mol
LogP2.37
Rot. Bonds6

About (2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate

(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 8880017) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID8880017
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C18H23BrN2O4/c1-12(2)16(20-17(23)13-5-7-14(19)8-6-13)18(24)25-11-15(22)21-9-3-4-10-21/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyWXCLQNQYWKPLHY-INIZCTEOSA-N
XLogP2.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7442541
[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564710
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 78765173
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880032
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880225
[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880028
4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926928
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 95631856

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate (CID 8880017) is (2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)N1CCCC1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is WXCLQNQYWKPLHY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-12(2)16(20-17(23)13-5-7-14(19)8-6-13)18(24)25-11-15(22)21-9-3-4-10-21/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 411.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8880017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).