ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate

C18H23NO2 — CID 58626985

IUPACethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
SMILESCCOC(=O)[C@@H](C#N)[C@@]1(Cc2ccccc2)CC[C@@H](C)C1
InChIInChI=1S/C18H23NO2/c1-3-21-17(20)16(13-19)18(10-9-14(2)11-18)12-15-7-5-4-6-8-15/h4-8,14,16H,3,9-12H2,1-2H3/t14-,16-,18+/m1/s1
InChIKeyBAVCVJKQMMZMPZ-KYJSFNMBSA-N
MW285.39 g/mol
LogP3.74
Rot. Bonds5

About ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate

ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate (PubChem CID 58626985) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
PubChem CID58626985
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nameethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
SMILESCCOC(=O)[C@@H](C#N)[C@@]1(Cc2ccccc2)CC[C@@H](C)C1
InChIInChI=1S/C18H23NO2/c1-3-21-17(20)16(13-19)18(10-9-14(2)11-18)12-15-7-5-4-6-8-15/h4-8,14,16H,3,9-12H2,1-2H3/t14-,16-,18+/m1/s1
InChIKeyBAVCVJKQMMZMPZ-KYJSFNMBSA-N
XLogP3.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate 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 ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate?
The IUPAC name of ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate (CID 58626985) is ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate.
What is the SMILES notation for ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate?
The canonical SMILES for ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate is CCOC(=O)[C@@H](C#N)[C@@]1(Cc2ccccc2)CC[C@@H](C)C1.
What is the InChIKey of ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate?
The InChIKey is BAVCVJKQMMZMPZ-KYJSFNMBSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-21-17(20)16(13-19)18(10-9-14(2)11-18)12-15-7-5-4-6-8-15/h4-8,14,16H,3,9-12H2,1-2H3/t14-,16-,18+/m1/s1.
What are the key properties of ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate?
ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate has a molecular weight of 285.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate is sourced from PubChem (CID 58626985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).