ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate

C15H15NO2 — CID 90221399

IUPACethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC1c1nccc2ccccc12
InChIInChI=1S/C15H15NO2/c1-2-18-15(17)13-9-12(13)14-11-6-4-3-5-10(11)7-8-16-14/h3-8,12-13H,2,9H2,1H3/t12?,13-/m0/s1
InChIKeySZPDHYNZFKRCBN-ABLWVSNPSA-N
MW241.29 g/mol
LogP2.90
Rot. Bonds3

About ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate

ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate (PubChem CID 90221399) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate
PubChem CID90221399
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Nameethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC1c1nccc2ccccc12
InChIInChI=1S/C15H15NO2/c1-2-18-15(17)13-9-12(13)14-11-6-4-3-5-10(11)7-8-16-14/h3-8,12-13H,2,9H2,1H3/t12?,13-/m0/s1
InChIKeySZPDHYNZFKRCBN-ABLWVSNPSA-N
XLogP2.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate
CID 171099252
trans-ethyl (1R,2R)-2-pyridin-2-ylcyclopropane-1-carboxylate
CID 66837013
ethyl (1S)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
CID 171735423
ethyl 2-(3-methylimidazo[1,2-a]pyridin-2-yl)cyclopropane-1-carboxylate
CID 118509491
trans-ethyl (1S,2S)-2-(3-cyanopyrazin-2-yl)cyclopropane-1-carboxylate
CID 167375374
trans-ethyl (1S,2S)-2-(4-amino-2-pyridinyl)cyclopropane-1-carboxylate
CID 129268949
cis-ethyl (1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylate
CID 15758689
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
trans-ethyl (1R,2R)-2-(2-fluoro-4-pyridinyl)cyclopropane-1-carboxylate
CID 90220502
trans-ethyl (1S,2S)-2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 132553582
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
2-(7-methoxyisoquinolin-1-yl)cyclopropane-1-carboxylic acid
CID 116995318

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate (CID 90221399) is ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate is CCOC(=O)[C@H]1CC1c1nccc2ccccc12.
What is the InChIKey of ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate?
The InChIKey is SZPDHYNZFKRCBN-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H15NO2/c1-2-18-15(17)13-9-12(13)14-11-6-4-3-5-10(11)7-8-16-14/h3-8,12-13H,2,9H2,1H3/t12?,13-/m0/s1.
What are the key properties of ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate?
ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 90221399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).