(3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile

C10H13NO4 — CID 142027896

IUPAC(3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile
SMILESCC1(C)OCC(C2OC(=O)C[C@@H]2C#N)O1
InChIInChI=1S/C10H13NO4/c1-10(2)13-5-7(15-10)9-6(4-11)3-8(12)14-9/h6-7,9H,3,5H2,1-2H3/t6-,7?,9?/m1/s1
InChIKeyQFKNHWBLCDBCTO-SXJRXYEXSA-N
MW211.22 g/mol
LogP0.59
Rot. Bonds1

About (3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile

(3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile (PubChem CID 142027896) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile.

Molecular Properties

Compound Name(3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile
PubChem CID142027896
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile
SMILESCC1(C)OCC(C2OC(=O)C[C@@H]2C#N)O1
InChIInChI=1S/C10H13NO4/c1-10(2)13-5-7(15-10)9-6(4-11)3-8(12)14-9/h6-7,9H,3,5H2,1-2H3/t6-,7?,9?/m1/s1
InChIKeyQFKNHWBLCDBCTO-SXJRXYEXSA-N
XLogP0.59
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl (1R,2R)-1-cyano-2-[(S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 102066989
Methyl (1S,2S)-1-cyano-2-[(S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 102066990
Ethyl 3-(cyanomethyl)-4-(1,3-dioxolan-4-yl)butanoate
CID 68239486
(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-one
CID 141803344
4-(3-Methyl-5-oxooxolan-2-yl)-1,3-dioxolan-2-one
CID 169566209
4-Methyl-5-(2-methyl-5-oxooxolan-3-yl)-1,3-dioxolan-2-one
CID 169566280

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile?
The IUPAC name of (3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile (CID 142027896) is (3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile.
What is the SMILES notation for (3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile?
The canonical SMILES for (3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile is CC1(C)OCC(C2OC(=O)C[C@@H]2C#N)O1.
What is the InChIKey of (3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile?
The InChIKey is QFKNHWBLCDBCTO-SXJRXYEXSA-N. The full InChI is InChI=1S/C10H13NO4/c1-10(2)13-5-7(15-10)9-6(4-11)3-8(12)14-9/h6-7,9H,3,5H2,1-2H3/t6-,7?,9?/m1/s1.
What are the key properties of (3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile?
(3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile has a molecular weight of 211.22 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile is sourced from PubChem (CID 142027896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).