methyl 2-benzyl-2-formylcyclopropane-1-carboxylate

C13H14O3 — CID 134986288

IUPACmethyl 2-benzyl-2-formylcyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1(C=O)Cc1ccccc1
InChIInChI=1S/C13H14O3/c1-16-12(15)11-8-13(11,9-14)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyPNXMGUQOQRMXLG-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.61
Rot. Bonds4

About methyl 2-benzyl-2-formylcyclopropane-1-carboxylate

methyl 2-benzyl-2-formylcyclopropane-1-carboxylate (PubChem CID 134986288) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 2-benzyl-2-formylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-2-formylcyclopropane-1-carboxylate
PubChem CID134986288
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 2-benzyl-2-formylcyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1(C=O)Cc1ccccc1
InChIInChI=1S/C13H14O3/c1-16-12(15)11-8-13(11,9-14)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyPNXMGUQOQRMXLG-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-butyl-2-formylcyclopropane-1-carboxylate
CID 134922593
methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
CID 167710925
methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-formylcyclopropane-1-carboxylate
CID 10935487
1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 139490475
methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 129356183
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
(1-benzyl-3,5-dimethoxycyclohexyl)carbamic acid
CID 174462684
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate
CID 23158606
trans-methyl (1R,2R)-2-formyl-2-[3-(oxan-2-yloxy)propyl]cyclopropane-1-carboxylate
CID 100933112
methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23158586
methyl 3-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 69106450

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2-formylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-benzyl-2-formylcyclopropane-1-carboxylate (CID 134986288) is methyl 2-benzyl-2-formylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-benzyl-2-formylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-benzyl-2-formylcyclopropane-1-carboxylate is COC(=O)C1CC1(C=O)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-2-formylcyclopropane-1-carboxylate?
The InChIKey is PNXMGUQOQRMXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-12(15)11-8-13(11,9-14)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of methyl 2-benzyl-2-formylcyclopropane-1-carboxylate?
methyl 2-benzyl-2-formylcyclopropane-1-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2-formylcyclopropane-1-carboxylate is sourced from PubChem (CID 134986288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).