cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate

C14H16O3 — CID 90361588

IUPACcis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]1(C(C)=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-3-17-13(16)12-9-14(12,10(2)15)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/t12-,14+/m0/s1
InChIKeyGXWXJKDHSFYPGB-GXTWGEPZSA-N
MW232.28 g/mol
LogP2.10
Rot. Bonds4

About cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate (PubChem CID 90361588) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
PubChem CID90361588
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namecis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]1(C(C)=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-3-17-13(16)12-9-14(12,10(2)15)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/t12-,14+/m0/s1
InChIKeyGXWXJKDHSFYPGB-GXTWGEPZSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl 2-phenyl-2-propan-2-yloxycyclopropane-1-carboxylate
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ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
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CID 12719751
ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
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CID 101241031
CID 101241031
ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 10967911
cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate
CID 102475400
ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate
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ethyl 2-(3-aminopropyl)-2-phenylcyclopentane-1-carboxylate
CID 21330521

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate (CID 90361588) is cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@]1(C(C)=O)c1ccccc1.
What is the InChIKey of cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate?
The InChIKey is GXWXJKDHSFYPGB-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-17-13(16)12-9-14(12,10(2)15)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 90361588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).