2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid

C12H23N3O3 — CID 114137834

IUPAC2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCC1CCCN1C)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-4-12(2,10(16)17)14-11(18)13-8-9-6-5-7-15(9)3/h9H,4-8H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyNKHPZTKZCZXQQM-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.63
Rot. Bonds5

About 2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid

2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 114137834) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID114137834
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCC1CCCN1C)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-4-12(2,10(16)17)14-11(18)13-8-9-6-5-7-15(9)3/h9H,4-8H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyNKHPZTKZCZXQQM-UHFFFAOYSA-N
XLogP0.63
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,3-trimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
CID 65264201
2,2-dimethyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106019819
2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid
CID 113308220
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021158
2-methyl-2-[(2-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 79801680
(2S)-4-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106020826
2,2,3,3-tetrafluoro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide
CID 103733780
2-methyl-2-[(5-methyloxolan-2-yl)methylcarbamoylamino]butanoic acid
CID 103133669
2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
CID 113441850
2-(ethylamino)-2-methyl-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propanoic acid
CID 79315014
4-methyl-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pentanoic acid
CID 106021011
(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 106021134

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid (CID 114137834) is 2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid is CCC(C)(NC(=O)NCC1CCCN1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is NKHPZTKZCZXQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-4-12(2,10(16)17)14-11(18)13-8-9-6-5-7-15(9)3/h9H,4-8H2,1-3H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid?
2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114137834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).