1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid

C13H23NO3 — CID 55234599

IUPAC1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCCCN(C(C)=O)C1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C13H23NO3/c1-4-8-14(11(3)15)13(12(16)17)7-5-6-10(2)9-13/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyZEULRKMNAYTCQK-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.28
Rot. Bonds4

About 1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid

1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 55234599) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID55234599
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCCCN(C(C)=O)C1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C13H23NO3/c1-4-8-14(11(3)15)13(12(16)17)7-5-6-10(2)9-13/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyZEULRKMNAYTCQK-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid (CID 55234599) is 1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid is CCCN(C(C)=O)C1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZEULRKMNAYTCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-8-14(11(3)15)13(12(16)17)7-5-6-10(2)9-13/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid?
1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[acetyl(propyl)amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 55234599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).