(3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile

C9H13NO2 — CID 90207211

IUPAC(3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile
SMILESCC[C@H]1OC(=O)[C@](C)(C#N)[C@@H]1C
InChIInChI=1S/C9H13NO2/c1-4-7-6(2)9(3,5-10)8(11)12-7/h6-7H,4H2,1-3H3/t6-,7-,9-/m1/s1
InChIKeyDINIWDIXLXOJQE-ZXFLCMHBSA-N
MW167.21 g/mol
LogP1.49
Rot. Bonds1

About (3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile

(3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile (PubChem CID 90207211) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile.

Molecular Properties

Compound Name(3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile
PubChem CID90207211
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile
SMILESCC[C@H]1OC(=O)[C@](C)(C#N)[C@@H]1C
InChIInChI=1S/C9H13NO2/c1-4-7-6(2)9(3,5-10)8(11)12-7/h6-7H,4H2,1-3H3/t6-,7-,9-/m1/s1
InChIKeyDINIWDIXLXOJQE-ZXFLCMHBSA-N
XLogP1.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile?
The IUPAC name of (3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile (CID 90207211) is (3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile.
What is the SMILES notation for (3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile?
The canonical SMILES for (3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile is CC[C@H]1OC(=O)[C@](C)(C#N)[C@@H]1C.
What is the InChIKey of (3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile?
The InChIKey is DINIWDIXLXOJQE-ZXFLCMHBSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-7-6(2)9(3,5-10)8(11)12-7/h6-7H,4H2,1-3H3/t6-,7-,9-/m1/s1.
What are the key properties of (3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile?
(3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile has a molecular weight of 167.21 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile is sourced from PubChem (CID 90207211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).