[(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate

C14H15NO3 — CID 97309410

IUPAC[(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate
SMILESCO[C@H]1CCC[C@@H]1OC(=O)c1ccccc1C#N
InChIInChI=1S/C14H15NO3/c1-17-12-7-4-8-13(12)18-14(16)11-6-3-2-5-10(11)9-15/h2-3,5-6,12-13H,4,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyRCAWFSGIBLMNGN-STQMWFEESA-N
MW245.28 g/mol
LogP2.28
Rot. Bonds3

About [(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate

[(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate (PubChem CID 97309410) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is [(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate.

Molecular Properties

Compound Name[(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate
PubChem CID97309410
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name[(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate
SMILESCO[C@H]1CCC[C@@H]1OC(=O)c1ccccc1C#N
InChIInChI=1S/C14H15NO3/c1-17-12-7-4-8-13(12)18-14(16)11-6-3-2-5-10(11)9-15/h2-3,5-6,12-13H,4,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyRCAWFSGIBLMNGN-STQMWFEESA-N
XLogP2.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate?
The IUPAC name of [(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate (CID 97309410) is [(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate.
What is the SMILES notation for [(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate?
The canonical SMILES for [(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate is CO[C@H]1CCC[C@@H]1OC(=O)c1ccccc1C#N.
What is the InChIKey of [(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate?
The InChIKey is RCAWFSGIBLMNGN-STQMWFEESA-N. The full InChI is InChI=1S/C14H15NO3/c1-17-12-7-4-8-13(12)18-14(16)11-6-3-2-5-10(11)9-15/h2-3,5-6,12-13H,4,7-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate?
[(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate has a molecular weight of 245.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methoxycyclopentyl] 2-cyanobenzoate is sourced from PubChem (CID 97309410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).