3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid

C16H28N2O3 — CID 63137457

IUPAC3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCC1CCC(NC(=O)CN2CCCC(C)(C(=O)O)C2)CC1
InChIInChI=1S/C16H28N2O3/c1-12-4-6-13(7-5-12)17-14(19)10-18-9-3-8-16(2,11-18)15(20)21/h12-13H,3-11H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyDJBSUDWOPRFJOC-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.87
Rot. Bonds4

About 3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid

3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid (PubChem CID 63137457) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
PubChem CID63137457
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCC1CCC(NC(=O)CN2CCCC(C)(C(=O)O)C2)CC1
InChIInChI=1S/C16H28N2O3/c1-12-4-6-13(7-5-12)17-14(19)10-18-9-3-8-16(2,11-18)15(20)21/h12-13H,3-11H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyDJBSUDWOPRFJOC-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid (CID 63137457) is 3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid is CC1CCC(NC(=O)CN2CCCC(C)(C(=O)O)C2)CC1.
What is the InChIKey of 3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The InChIKey is DJBSUDWOPRFJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12-4-6-13(7-5-12)17-14(19)10-18-9-3-8-16(2,11-18)15(20)21/h12-13H,3-11H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid?
3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63137457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).