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

C13H19NO4 — CID 177456537

IUPACcis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(C#N)[C@H]([C@H]2COC(C)(C)O2)C1(C)C
InChIInChI=1S/C13H19NO4/c1-11(2)9(8-6-17-12(3,4)18-8)13(11,7-14)10(15)16-5/h8-9H,6H2,1-5H3/t8-,9-,13-/m1/s1
InChIKeyVINWSRUEQKROOW-JRKPZEMJSA-N
MW253.30 g/mol
LogP1.48
Rot. Bonds2

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

cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 177456537) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID177456537
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namecis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(C#N)[C@H]([C@H]2COC(C)(C)O2)C1(C)C
InChIInChI=1S/C13H19NO4/c1-11(2)9(8-6-17-12(3,4)18-8)13(11,7-14)10(15)16-5/h8-9H,6H2,1-5H3/t8-,9-,13-/m1/s1
InChIKeyVINWSRUEQKROOW-JRKPZEMJSA-N
XLogP1.48
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
methyl (3aS,4S,6R,6aS)-4-amino-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 10925164
methyl (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 102229442
methyl 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 12719564
methyl (4R)-6-amino-5-cyano-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4H-pyran-3-carboxylate
CID 11109166
dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 548816
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate
CID 12013745
methyl (3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3,5-dimethyl-1,2-oxazolidine-5-carboxylate
CID 101281787
(1S,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethyl-2,4-dioxabicyclo[3.1.1]heptan-1-ol
CID 98549014
methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014980

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate (CID 177456537) is cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@@]1(C#N)[C@H]([C@H]2COC(C)(C)O2)C1(C)C.
What is the InChIKey of cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VINWSRUEQKROOW-JRKPZEMJSA-N. The full InChI is InChI=1S/C13H19NO4/c1-11(2)9(8-6-17-12(3,4)18-8)13(11,7-14)10(15)16-5/h8-9H,6H2,1-5H3/t8-,9-,13-/m1/s1.
What are the key properties of cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 177456537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).