methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate

C14H17NO2 — CID 50941506

IUPACmethyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate
SMILESCOC(=O)N1Cc2ccccc2C12CCCC2
InChIInChI=1S/C14H17NO2/c1-17-13(16)15-10-11-6-2-3-7-12(11)14(15)8-4-5-9-14/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyFOJQNXVMVBEMPE-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.04
Rot. Bonds

About methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate

methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate (PubChem CID 50941506) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate.

Molecular Properties

Compound Namemethyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate
PubChem CID50941506
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namemethyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate
SMILESCOC(=O)N1Cc2ccccc2C12CCCC2
InChIInChI=1S/C14H17NO2/c1-17-13(16)15-10-11-6-2-3-7-12(11)14(15)8-4-5-9-14/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyFOJQNXVMVBEMPE-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate 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 methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate?
The IUPAC name of methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate (CID 50941506) is methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate.
What is the SMILES notation for methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate?
The canonical SMILES for methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate is COC(=O)N1Cc2ccccc2C12CCCC2.
What is the InChIKey of methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate?
The InChIKey is FOJQNXVMVBEMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-17-13(16)15-10-11-6-2-3-7-12(11)14(15)8-4-5-9-14/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate?
methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate has a molecular weight of 231.30 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[1H-isoindole-3,1'-cyclopentane]-2-carboxylate is sourced from PubChem (CID 50941506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).