dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate

C13H14O4 — CID 11128222

IUPACdimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]1c1ccccc1
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
InChIKeyHEDVHUQQVZUKBN-JTQLQIEISA-N
MW234.25 g/mol
LogP1.51
Rot. Bonds3

About dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate

dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate (PubChem CID 11128222) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
PubChem CID11128222
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namedimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]1c1ccccc1
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
InChIKeyHEDVHUQQVZUKBN-JTQLQIEISA-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 ≤ 500234.25
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate (CID 11128222) is dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
The InChIKey is HEDVHUQQVZUKBN-JTQLQIEISA-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.
What are the key properties of dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate has a molecular weight of 234.25 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 dimethyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 11128222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).