2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid

C13H23N3O4 — CID 106019819

IUPAC2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCN1CCCC1CNC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-13(2,11(18)19)7-10(17)15-12(20)14-8-9-5-4-6-16(9)3/h9H,4-8H2,1-3H3,(H,18,19)(H2,14,15,17,20)
InChIKeyIVXAJOKXZMSZNZ-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.41
Rot. Bonds5

About 2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid

2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 106019819) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID106019819
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCN1CCCC1CNC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-13(2,11(18)19)7-10(17)15-12(20)14-8-9-5-4-6-16(9)3/h9H,4-8H2,1-3H3,(H,18,19)(H2,14,15,17,20)
InChIKeyIVXAJOKXZMSZNZ-UHFFFAOYSA-N
XLogP0.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid
CID 113308220
2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid
CID 114137834
2,2,3-trimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
CID 65264201
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021158
(2S)-4-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106020826
3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide
CID 106019321
N-[(1-methylpyrrolidin-2-yl)methyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 106022346
cis-(1S,3R)-3-[(1-methylpyrrolidin-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106019178
2,2,3,3-tetrafluoro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide
CID 103733780
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
4-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 106019327
2-[methyl-[(1-methylpyrrolidin-2-yl)methylcarbamoyl]amino]acetic acid
CID 106020947

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid (CID 106019819) is 2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid is CN1CCCC1CNC(=O)NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is IVXAJOKXZMSZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-13(2,11(18)19)7-10(17)15-12(20)14-8-9-5-4-6-16(9)3/h9H,4-8H2,1-3H3,(H,18,19)(H2,14,15,17,20).
What are the key properties of 2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 106019819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).