2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid

C12H21NO3 — CID 103498024

IUPAC2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC1(C)CCCC1
InChIInChI=1S/C12H21NO3/c1-8(9(2)11(15)16)10(14)13-12(3)6-4-5-7-12/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyXARJDHQPPALGOP-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds4

About 2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid

2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid (PubChem CID 103498024) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid
PubChem CID103498024
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC1(C)CCCC1
InChIInChI=1S/C12H21NO3/c1-8(9(2)11(15)16)10(14)13-12(3)6-4-5-7-12/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyXARJDHQPPALGOP-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid (CID 103498024) is 2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NC1(C)CCCC1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid?
The InChIKey is XARJDHQPPALGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(9(2)11(15)16)10(14)13-12(3)6-4-5-7-12/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid?
2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 103498024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).