2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid

C12H20N2O4 — CID 160752945

IUPAC2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid
SMILESCC(=O)NCC(CC(=O)C1CCCN1C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(15)13-7-9(12(17)18)6-11(16)10-4-3-5-14(10)2/h9-10H,3-7H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyOHHNZVKCWKDYLT-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.12
Rot. Bonds6

About 2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid

2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid (PubChem CID 160752945) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid
PubChem CID160752945
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid
SMILESCC(=O)NCC(CC(=O)C1CCCN1C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(15)13-7-9(12(17)18)6-11(16)10-4-3-5-14(10)2/h9-10H,3-7H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyOHHNZVKCWKDYLT-UHFFFAOYSA-N
XLogP-0.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
(2R)-N-acetyl-1-methylpyrrolidine-2-carboxamide
CID 90115350
3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
CID 86749483
methane;1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 159643972
2-amino-1-(1-methylpyrrolidin-2-yl)ethanone
CID 83479164
1-methylpyrrolidine-2-carboxylic acid;hydrate
CID 2849411
1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
CID 89049382
(2R)-2-(acetamidomethyl)-3-sulfanylpropanoic acid
CID 175370345
(2S)-1-methyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 139684981
4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid
CID 167019792
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone
CID 91387688

Frequently Asked Questions

What is the IUPAC name of 2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid?
The IUPAC name of 2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid (CID 160752945) is 2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid is CC(=O)NCC(CC(=O)C1CCCN1C)C(=O)O.
What is the InChIKey of 2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid?
The InChIKey is OHHNZVKCWKDYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(15)13-7-9(12(17)18)6-11(16)10-4-3-5-14(10)2/h9-10H,3-7H2,1-2H3,(H,13,15)(H,17,18).
What are the key properties of 2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid?
2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid has a molecular weight of 256.30 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetamidomethyl)-4-(1-methylpyrrolidin-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 160752945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).