cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate

C14H19NO3 — CID 13323870

IUPACcis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC#N
InChIInChI=1S/C14H19NO3/c1-18-14(17)12-8-9-13(16)11(12)7-5-3-2-4-6-10-15/h3,5,11-12H,2,4,6-9H2,1H3/b5-3-/t11-,12+/m1/s1
InChIKeyHILUSYOIRWXHBZ-MEPZIYLKSA-N
MW249.31 g/mol
LogP2.39
Rot. Bonds6

About cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate

cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate (PubChem CID 13323870) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate
PubChem CID13323870
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namecis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC#N
InChIInChI=1S/C14H19NO3/c1-18-14(17)12-8-9-13(16)11(12)7-5-3-2-4-6-10-15/h3,5,11-12H,2,4,6-9H2,1H3/b5-3-/t11-,12+/m1/s1
InChIKeyHILUSYOIRWXHBZ-MEPZIYLKSA-N
XLogP2.39
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate (CID 13323870) is cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate is COC(=O)[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC#N.
What is the InChIKey of cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate?
The InChIKey is HILUSYOIRWXHBZ-MEPZIYLKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-14(17)12-8-9-13(16)11(12)7-5-3-2-4-6-10-15/h3,5,11-12H,2,4,6-9H2,1H3/b5-3-/t11-,12+/m1/s1.
What are the key properties of cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate?
cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 13323870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).