cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate

C14H18O2 — CID 101464661

IUPACcis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C[C@H]1C(C)C
InChIInChI=1S/C14H18O2/c1-10(2)12-9-14(12,13(15)16-3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-,14+/m0/s1
InChIKeyMROSDCNKHDLUPQ-GXTWGEPZSA-N
MW218.30 g/mol
LogP2.77
Rot. Bonds3

About cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate

cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate (PubChem CID 101464661) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate
PubChem CID101464661
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namecis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C[C@H]1C(C)C
InChIInChI=1S/C14H18O2/c1-10(2)12-9-14(12,13(15)16-3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-,14+/m0/s1
InChIKeyMROSDCNKHDLUPQ-GXTWGEPZSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Ethyl phenylacetate
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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate (CID 101464661) is cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate is COC(=O)[C@@]1(c2ccccc2)C[C@H]1C(C)C.
What is the InChIKey of cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate?
The InChIKey is MROSDCNKHDLUPQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H18O2/c1-10(2)12-9-14(12,13(15)16-3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate?
cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate has a molecular weight of 218.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-1-phenyl-2-propan-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 101464661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).