cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate

C11H15NO4 — CID 102066989

IUPACcis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)C[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H15NO4/c1-10(2)15-5-8(16-10)7-4-11(7,6-12)9(13)14-3/h7-8H,4-5H2,1-3H3/t7-,8+,11-/m0/s1
InChIKeyXDXNPISHRGQWOS-RNSXUZJQSA-N
MW225.24 g/mol
LogP0.84
Rot. Bonds2

About cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate

cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate (PubChem CID 102066989) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
PubChem CID102066989
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namecis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)C[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H15NO4/c1-10(2)15-5-8(16-10)7-4-11(7,6-12)9(13)14-3/h7-8H,4-5H2,1-3H3/t7-,8+,11-/m0/s1
InChIKeyXDXNPISHRGQWOS-RNSXUZJQSA-N
XLogP0.84
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

trans-ethyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
CID 10846964
Methyl (1S,2S)-1-cyano-2-[(S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 102066990
trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 14014235
Ethyl 3-(cyanomethyl)-4-(1,3-dioxolan-4-yl)butanoate
CID 68239486
Ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate
CID 90025978
(3R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxooxolane-3-carbonitrile
CID 142027896
trans-ethyl (1R,2R)-1-methyl-2-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 10561449
trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
CID 101019121
cis-ethyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
CID 101253242
2-[4-(2-Carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
CID 175723893
2-[(2S)-4-(2-carboxypropan-2-yl)-5-cyano-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
CID 175723968
cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 177456537

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate (CID 102066989) is cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate is COC(=O)[C@]1(C#N)C[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate?
The InChIKey is XDXNPISHRGQWOS-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H15NO4/c1-10(2)15-5-8(16-10)7-4-11(7,6-12)9(13)14-3/h7-8H,4-5H2,1-3H3/t7-,8+,11-/m0/s1.
What are the key properties of cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate?
cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-1-cyano-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 102066989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).