cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate

C16H20N2O5 — CID 10615643

IUPACcis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(C#N)CC[C@](C#N)(C(=O)OCC)C1CC(C)=O
InChIInChI=1S/C16H20N2O5/c1-4-22-13(20)15(9-17)6-7-16(10-18,14(21)23-5-2)12(15)8-11(3)19/h12H,4-8H2,1-3H3/t12?,15-,16+
InChIKeyPNYGCALETLSHRL-SFESLNEESA-N
MW320.35 g/mol
LogP1.52
Rot. Bonds6

About cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate

cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate (PubChem CID 10615643) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate
PubChem CID10615643
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namecis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(C#N)CC[C@](C#N)(C(=O)OCC)C1CC(C)=O
InChIInChI=1S/C16H20N2O5/c1-4-22-13(20)15(9-17)6-7-16(10-18,14(21)23-5-2)12(15)8-11(3)19/h12H,4-8H2,1-3H3/t12?,15-,16+
InChIKeyPNYGCALETLSHRL-SFESLNEESA-N
XLogP1.52
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate?
The IUPAC name of cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate (CID 10615643) is cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate.
What is the SMILES notation for cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate?
The canonical SMILES for cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate is CCOC(=O)[C@]1(C#N)CC[C@](C#N)(C(=O)OCC)C1CC(C)=O.
What is the InChIKey of cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate?
The InChIKey is PNYGCALETLSHRL-SFESLNEESA-N. The full InChI is InChI=1S/C16H20N2O5/c1-4-22-13(20)15(9-17)6-7-16(10-18,14(21)23-5-2)12(15)8-11(3)19/h12H,4-8H2,1-3H3/t12?,15-,16+.
What are the key properties of cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate?
cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (1S,3R)-1,3-dicyano-2-(2-oxopropyl)cyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 10615643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).