ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate

C15H21NO3 — CID 88842307

IUPACethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
SMILESCC/C=C\CC1(CC#N)C(=O)CCC1C(=O)OCC
InChIInChI=1S/C15H21NO3/c1-3-5-6-9-15(10-11-16)12(7-8-13(15)17)14(18)19-4-2/h5-6,12H,3-4,7-10H2,1-2H3/b6-5-
InChIKeyIDMPDJYIXKSCEH-WAYWQWQTSA-N
MW263.34 g/mol
LogP2.78
Rot. Bonds6

About ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate

ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate (PubChem CID 88842307) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
PubChem CID88842307
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
SMILESCC/C=C\CC1(CC#N)C(=O)CCC1C(=O)OCC
InChIInChI=1S/C15H21NO3/c1-3-5-6-9-15(10-11-16)12(7-8-13(15)17)14(18)19-4-2/h5-6,12H,3-4,7-10H2,1-2H3/b6-5-
InChIKeyIDMPDJYIXKSCEH-WAYWQWQTSA-N
XLogP2.78
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate (CID 88842307) is ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate is CC/C=C\CC1(CC#N)C(=O)CCC1C(=O)OCC.
What is the InChIKey of ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate?
The InChIKey is IDMPDJYIXKSCEH-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-5-6-9-15(10-11-16)12(7-8-13(15)17)14(18)19-4-2/h5-6,12H,3-4,7-10H2,1-2H3/b6-5-.
What are the key properties of ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate?
ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanomethyl)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 88842307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).