cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate

C13H14O4 — CID 24752248

IUPACcis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
SMILES[2H][C@@H]1[C@@H](c2ccccc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H14O4/c1-16-11(14)13(12(15)17-2)8-10(13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m0/s1/i8D/t8-,10+/m1
InChIKeyHEDVHUQQVZUKBN-VULJAFJKSA-N
MW235.26 g/mol
LogP1.51
Rot. Bonds3

About cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate

cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate (PubChem CID 24752248) has the molecular formula C13H14O4 and a molecular weight of 235.26 g/mol. Its IUPAC name is cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
PubChem CID24752248
Molecular FormulaC13H14O4
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Namecis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
SMILES[2H][C@@H]1[C@@H](c2ccccc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H14O4/c1-16-11(14)13(12(15)17-2)8-10(13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m0/s1/i8D/t8-,10+/m1
InChIKeyHEDVHUQQVZUKBN-VULJAFJKSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
methyl 1-(1-methoxyethenyl)-2-phenylcyclobutane-1-carboxylate
CID 145071818
dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
CID 71745981
cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557657
cis-methyl (1R,2R)-1-(4-fluorobenzoyl)-2-phenylcyclopropane-1-carboxylate
CID 44557655
1-O-methyl 1-O'-tri(propan-2-yl)silyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 101387645
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
trans-methyl (1S,2R)-2-phenyl-1-tri(propan-2-yl)silylcyclopropane-1-carboxylate
CID 102019751
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
CID 139247056
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate (CID 24752248) is cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate is [2H][C@@H]1[C@@H](c2ccccc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate?
The InChIKey is HEDVHUQQVZUKBN-VULJAFJKSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-11(14)13(12(15)17-2)8-10(13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m0/s1/i8D/t8-,10+/m1.
What are the key properties of cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate?
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate has a molecular weight of 235.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 24752248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).