3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate

C10H15N2O4- — CID 131841435

IUPAC3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate
SMILESCC(C)C(NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]
InChIInChI=1S/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-1/t6-,8?/m0/s1
InChIKeyDTSWLLBBGHRXQH-UUEFVBAFSA-M
MW227.24 g/mol
LogP-1.84
Rot. Bonds4

About 3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate

3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 131841435) has the molecular formula C10H15N2O4- and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Name3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate
PubChem CID131841435
Molecular FormulaC10H15N2O4-
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate
SMILESCC(C)C(NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]
InChIInChI=1S/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-1/t6-,8?/m0/s1
InChIKeyDTSWLLBBGHRXQH-UUEFVBAFSA-M
XLogP-1.84
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 11105798
tert-butyl (2S)-3-methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]butanoate
CID 103762213
(2S)-N-(1-amino-1-oxopropan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 101002831
(2R)-N-[(2R)-1-aminopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 104872886
(2S)-3,3-dimethyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid
CID 61144089
N-[(2S)-1-aminopropan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 130609699
(5S)-5-(2-methylpropanoyl)pyrrolidin-2-one
CID 59969678
4-methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
CID 104769141
(2R)-5-oxo-N-pent-4-yn-2-ylpyrrolidine-2-carboxamide
CID 103709621
N-(1-hydroxybutan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 43500469
(2R)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-5-oxopyrrolidine-2-carboxamide
CID 95281938
N-(4-ethylsulfanylbutan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 71993237

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of 3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate (CID 131841435) is 3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for 3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for 3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate is CC(C)C(NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-].
What is the InChIKey of 3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is DTSWLLBBGHRXQH-UUEFVBAFSA-M. The full InChI is InChI=1S/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-1/t6-,8?/m0/s1.
What are the key properties of 3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate?
3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 227.24 g/mol, XLogP of -1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 131841435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).