1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid

C13H24N2O2 — CID 65072605

IUPAC1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid
SMILESCN1CCCC(C(=O)O)(N2CCCCC2)CC1
InChIInChI=1S/C13H24N2O2/c1-14-8-5-6-13(7-11-14,12(16)17)15-9-3-2-4-10-15/h2-11H2,1H3,(H,16,17)
InChIKeyUHQSRSDGMJFUMQ-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.41
Rot. Bonds2

About 1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid

1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid (PubChem CID 65072605) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid
PubChem CID65072605
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid
SMILESCN1CCCC(C(=O)O)(N2CCCCC2)CC1
InChIInChI=1S/C13H24N2O2/c1-14-8-5-6-13(7-11-14,12(16)17)15-9-3-2-4-10-15/h2-11H2,1H3,(H,16,17)
InChIKeyUHQSRSDGMJFUMQ-UHFFFAOYSA-N
XLogP1.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid
CID 115055714
2-[2-(Dimethylamino)ethyl]-1-methylpiperidine-2-carboxylic acid
CID 54375666
3-[1-(Carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid
CID 70790376
3-[6-[Bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid
CID 121320851
4-(Azepan-1-yl)-1-propylpiperidine-4-carboxylic acid
CID 54914311
4-(Azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid
CID 54914355
4-(Azepan-1-yl)-1-ethylpiperidine-4-carboxylic acid
CID 54914357
4-(Azepan-1-yl)-1-methylpiperidine-4-carboxylic acid
CID 54914400
2-[4-(Azepan-1-yl)-1-ethylpiperidin-4-yl]acetic acid
CID 64526939
2-[4-(Azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid
CID 64528104
2-[4-(Azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid
CID 64528695
4-(Dimethylamino)-1-methylazepane-4-carboxylic acid
CID 65072555

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid?
The IUPAC name of 1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid (CID 65072605) is 1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid?
The canonical SMILES for 1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid is CN1CCCC(C(=O)O)(N2CCCCC2)CC1.
What is the InChIKey of 1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid?
The InChIKey is UHQSRSDGMJFUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-14-8-5-6-13(7-11-14,12(16)17)15-9-3-2-4-10-15/h2-11H2,1H3,(H,16,17).
What are the key properties of 1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid?
1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid has a molecular weight of 240.35 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-piperidin-1-ylazepane-4-carboxylic acid is sourced from PubChem (CID 65072605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).