4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid

C13H24N2O3 — CID 81070060

IUPAC4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)N1CC(C)CCC1C)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-9-4-5-11(3)15(8-9)13(18)14-7-10(2)6-12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyIMZXPWQHFAQJIF-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.93
Rot. Bonds4

About 4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid

4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 81070060) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID81070060
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)N1CC(C)CCC1C)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-9-4-5-11(3)15(8-9)13(18)14-7-10(2)6-12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyIMZXPWQHFAQJIF-UHFFFAOYSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 81069003
3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 81069306
4-[(3-aminopyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81069884
4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 113441843
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 118357209
4-methyl-5-[(3-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 82682847
(2R,6R)-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-2,6-dimethylazepane-1-carboxamide
CID 124865148
4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81071213
5-[(2,5-dimethylmorpholine-4-carbonyl)amino]-4-methylpentanoic acid
CID 82687889
2-methyl-N-(2-methylpropyl)azetidine-1-carboxamide
CID 130775761
1-(2,5-dimethylpiperidin-1-yl)ethanone;ethane
CID 156753838
4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid
CID 81069680

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid (CID 81070060) is 4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid is CC(CNC(=O)N1CC(C)CCC1C)CC(=O)O.
What is the InChIKey of 4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is IMZXPWQHFAQJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-4-5-11(3)15(8-9)13(18)14-7-10(2)6-12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81070060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).