3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid

C9H14N2O4 — CID 62229916

IUPAC3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESCNC(=O)C1CCCN1C(=O)CC(=O)O
InChIInChI=1S/C9H14N2O4/c1-10-9(15)6-3-2-4-11(6)7(12)5-8(13)14/h6H,2-5H2,1H3,(H,10,15)(H,13,14)
InChIKeyHWOIQSWOSPAGSU-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.80
Rot. Bonds3

About 3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid

3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid (PubChem CID 62229916) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
PubChem CID62229916
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESCNC(=O)C1CCCN1C(=O)CC(=O)O
InChIInChI=1S/C9H14N2O4/c1-10-9(15)6-3-2-4-11(6)7(12)5-8(13)14/h6H,2-5H2,1H3,(H,10,15)(H,13,14)
InChIKeyHWOIQSWOSPAGSU-UHFFFAOYSA-N
XLogP-0.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 112685367
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
(2S)-1-(2-acetamidoacetyl)-N-methylpyrrolidine-2-carboxamide
CID 71346691
3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid
CID 62231270
1-[2-(cyclopentylamino)acetyl]-N-methylpyrrolidine-2-carboxamide
CID 60952576
(2R)-1-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 78922595
1-(5-chloropentanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60949379
1-(3-aminobutanoyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119736640
N-methyl-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119736624
1-(7-aminoheptanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60953275
N-methyl-1-[2-[1-(methylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxamide
CID 65242353
methyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 115606581

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid (CID 62229916) is 3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid is CNC(=O)C1CCCN1C(=O)CC(=O)O.
What is the InChIKey of 3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
The InChIKey is HWOIQSWOSPAGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-10-9(15)6-3-2-4-11(6)7(12)5-8(13)14/h6H,2-5H2,1H3,(H,10,15)(H,13,14).
What are the key properties of 3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 62229916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).