2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid

C12H20N2O4 — CID 79793392

IUPAC2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid
SMILESCCN1CC(C(=O)NC(C)(CC)C(=O)O)CC1=O
InChIInChI=1S/C12H20N2O4/c1-4-12(3,11(17)18)13-10(16)8-6-9(15)14(5-2)7-8/h8H,4-7H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyCRQWQMBIPZMNTO-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.22
Rot. Bonds5

About 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid

2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 79793392) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid
PubChem CID79793392
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid
SMILESCCN1CC(C(=O)NC(C)(CC)C(=O)O)CC1=O
InChIInChI=1S/C12H20N2O4/c1-4-12(3,11(17)18)13-10(16)8-6-9(15)14(5-2)7-8/h8H,4-7H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyCRQWQMBIPZMNTO-UHFFFAOYSA-N
XLogP0.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 79806546
tert-butyl N-[2-[[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpropyl]carbamate
CID 95317988
2-[[1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75383641
N-(2,3-dihydroxy-2-methylpropyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 66171296
N-(3,3-difluoro-2-hydroxypropyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113258530
2-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpentanoic acid
CID 119192065
2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-methylamino]-2-methylpropanoic acid
CID 62818498
2-cyclopropyl-2-[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 43172528
4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60809527
2-methyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid
CID 83193576
methyl (3S)-1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 42579819
(3R)-3-methyl-3-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]pentanoic acid
CID 124685172

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid (CID 79793392) is 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid is CCN1CC(C(=O)NC(C)(CC)C(=O)O)CC1=O.
What is the InChIKey of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is CRQWQMBIPZMNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-12(3,11(17)18)13-10(16)8-6-9(15)14(5-2)7-8/h8H,4-7H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid?
2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79793392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).