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

C10H16N2O4 — CID 114897714

IUPAC2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESCNC(=O)C1CCCN1C(=O)C(C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-6(10(15)16)9(14)12-5-3-4-7(12)8(13)11-2/h6-7H,3-5H2,1-2H3,(H,11,13)(H,15,16)
InChIKeyBHLRUAAGABBRRQ-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.56
Rot. Bonds3

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

2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid (PubChem CID 114897714) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
PubChem CID114897714
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESCNC(=O)C1CCCN1C(=O)C(C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-6(10(15)16)9(14)12-5-3-4-7(12)8(13)11-2/h6-7H,3-5H2,1-2H3,(H,11,13)(H,15,16)
InChIKeyBHLRUAAGABBRRQ-UHFFFAOYSA-N
XLogP-0.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.56
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

1-(2,2-difluoroacetyl)-N-methylpyrrolidine-2-carboxamide
CID 103515226
N-methyl-1-(2-sulfanylpropanoyl)piperidine-2-carboxamide
CID 107026107
N-methyl-1-[2-methyl-3-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 79202407
1-(2-chloropropanoyl)-N-methylpiperidine-2-carboxamide
CID 60949285
1-(3-amino-3-hydroxyimino-2-methylpropanoyl)-N-methylpiperidine-2-carboxamide
CID 76925120
3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897501
methyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 115606581
3-(2-carbamoylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897445
1-[(2R)-2-amino-3-methylbutanoyl]-N-methylpiperidine-2-carboxamide
CID 79013406
1-[2-(aminomethyl)-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 120606534
(2R)-1-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 78922595
propan-2-yl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 116654854

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid (CID 114897714) is 2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid is CNC(=O)C1CCCN1C(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
The InChIKey is BHLRUAAGABBRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-6(10(15)16)9(14)12-5-3-4-7(12)8(13)11-2/h6-7H,3-5H2,1-2H3,(H,11,13)(H,15,16).
What are the key properties of 2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 114897714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).