trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate

C11H12O2 — CID 642984

IUPACtrans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C11H12O2/c1-13-11(12)10-7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10+/m1/s1
InChIKeyBQRFZWGTJXCXSR-ZJUUUORDSA-N
MW176.22 g/mol
LogP1.96
Rot. Bonds2

About trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate (PubChem CID 642984) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
PubChem CID642984
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Nametrans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C11H12O2/c1-13-11(12)10-7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10+/m1/s1
InChIKeyBQRFZWGTJXCXSR-ZJUUUORDSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
N-methoxy-2-phenylcyclopropane-1-carboxamide
CID 72524749
methyl 2-[4-(methylamino)phenyl]cyclopropane-1-carboxylate
CID 59369268
trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
methyl (2S,3S)-3-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 101261612
methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate
CID 101155586
methyl 3-(2-methoxycarbonylcyclopropyl)benzoate
CID 175336180
trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate
CID 72544165
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate (CID 642984) is trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is BQRFZWGTJXCXSR-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H12O2/c1-13-11(12)10-7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10+/m1/s1.
What are the key properties of trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 176.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 642984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).