1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid

C15H27NO2 — CID 113310916

IUPAC1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCC(C)C1CN(CC2(C(=O)O)CCCCCC2)C1
InChIInChI=1S/C15H27NO2/c1-12(2)13-9-16(10-13)11-15(14(17)18)7-5-3-4-6-8-15/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyFJFPLTZRACVXJQ-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.00
Rot. Bonds4

About 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid

1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 113310916) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID113310916
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCC(C)C1CN(CC2(C(=O)O)CCCCCC2)C1
InChIInChI=1S/C15H27NO2/c1-12(2)13-9-16(10-13)11-15(14(17)18)7-5-3-4-6-8-15/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyFJFPLTZRACVXJQ-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid (CID 113310916) is 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid is CC(C)C1CN(CC2(C(=O)O)CCCCCC2)C1.
What is the InChIKey of 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is FJFPLTZRACVXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12(2)13-9-16(10-13)11-15(14(17)18)7-5-3-4-6-8-15/h12-13H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 253.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 113310916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).