3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid

C8H12N2O4 — CID 62231270

IUPAC3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid
SMILESNC(=O)C1CCCN1C(=O)CC(=O)O
InChIInChI=1S/C8H12N2O4/c9-8(14)5-2-1-3-10(5)6(11)4-7(12)13/h5H,1-4H2,(H2,9,14)(H,12,13)
InChIKeyDJCAYKUVKNIIDN-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.06
Rot. Bonds3

About 3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid

3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid (PubChem CID 62231270) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid
PubChem CID62231270
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid
SMILESNC(=O)C1CCCN1C(=O)CC(=O)O
InChIInChI=1S/C8H12N2O4/c9-8(14)5-2-1-3-10(5)6(11)4-7(12)13/h5H,1-4H2,(H2,9,14)(H,12,13)
InChIKeyDJCAYKUVKNIIDN-UHFFFAOYSA-N
XLogP-1.06
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.06
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

(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 175720359
5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxopentanoic acid
CID 11390539
(2S)-1-(2-bromoacetyl)pyrrolidine-2-carboxamide
CID 11042691
(2R)-1-propanoylpyrrolidine-2-carboxamide
CID 92979578
1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
CID 89120166
4-(2-carbamoylpiperidin-1-yl)-4-oxobutanoic acid
CID 43222532
3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62229916
1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxamide
CID 76688417
1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxamide
CID 79285269
(2S)-1-[2-(cyclohexylamino)acetyl]pyrrolidine-2-carboxamide
CID 143684092
1-propanoylpiperidine-2-carboxamide
CID 60717244
hexane;1-propanoylpyrrolidine-2-carboxamide
CID 145081493

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid (CID 62231270) is 3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid is NC(=O)C1CCCN1C(=O)CC(=O)O.
What is the InChIKey of 3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid?
The InChIKey is DJCAYKUVKNIIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c9-8(14)5-2-1-3-10(5)6(11)4-7(12)13/h5H,1-4H2,(H2,9,14)(H,12,13).
What are the key properties of 3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid?
3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid has a molecular weight of 200.19 g/mol, XLogP of -1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid is sourced from PubChem (CID 62231270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).