1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid

C16H30N2O3 — CID 107072116

IUPAC1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid
SMILESCCCCCC(C)NC(=O)CN1CCCC(C)C1C(=O)O
InChIInChI=1S/C16H30N2O3/c1-4-5-6-9-13(3)17-14(19)11-18-10-7-8-12(2)15(18)16(20)21/h12-13,15H,4-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJNKKLXOZBKXPQG-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.26
Rot. Bonds8

About 1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid

1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107072116) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107072116
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid
SMILESCCCCCC(C)NC(=O)CN1CCCC(C)C1C(=O)O
InChIInChI=1S/C16H30N2O3/c1-4-5-6-9-13(3)17-14(19)11-18-10-7-8-12(2)15(18)16(20)21/h12-13,15H,4-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJNKKLXOZBKXPQG-UHFFFAOYSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-heptan-2-yl-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62738251
N-heptan-2-yl-2-[2-(hydroxymethyl)azepan-1-yl]acetamide
CID 116637510
1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid
CID 107072029
N-heptan-2-yl-2-(4-hydroxy-3-methylpiperidin-1-yl)acetamide
CID 114681350
1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 43385834
3-methyl-1-(2-methylpentyl)piperidine-2-carboxylic acid
CID 107072437
N-heptan-2-yl-2-(3-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 103898417
1-[2-oxo-2-(pentan-2-ylamino)ethyl]azepane-2-carboxylic acid
CID 64564717
methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 79037613
N-heptan-2-yl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058350
2-[2-(aminomethyl)-3-ethylpiperidin-1-yl]-N-pentan-2-ylacetamide
CID 82737150
1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid
CID 107072460

Frequently Asked Questions

What is the IUPAC name of 1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid (CID 107072116) is 1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid is CCCCCC(C)NC(=O)CN1CCCC(C)C1C(=O)O.
What is the InChIKey of 1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is JNKKLXOZBKXPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-5-6-9-13(3)17-14(19)11-18-10-7-8-12(2)15(18)16(20)21/h12-13,15H,4-11H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid?
1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(heptan-2-ylamino)-2-oxoethyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107072116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).