trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate

C21H24O2 — CID 122384881

IUPACtrans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24O2/c1-20(2,3)16-12-10-15(11-13-16)18-14-21(18,19(22)23-4)17-8-6-5-7-9-17/h5-13,18H,14H2,1-4H3/t18-,21-/m1/s1
InChIKeyXCKPADFBGOSAOE-WIYYLYMNSA-N
MW308.42 g/mol
LogP4.58
Rot. Bonds3

About trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate

trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate (PubChem CID 122384881) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate
PubChem CID122384881
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Nametrans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24O2/c1-20(2,3)16-12-10-15(11-13-16)18-14-21(18,19(22)23-4)17-8-6-5-7-9-17/h5-13,18H,14H2,1-4H3/t18-,21-/m1/s1
InChIKeyXCKPADFBGOSAOE-WIYYLYMNSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
CID 139247056
trans-methyl (1R,2S)-2-phenyl-1-thiophen-3-ylcyclopropane-1-carboxylate
CID 11097247
trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate
CID 11842872
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate
CID 101386434
(1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate
CID 134970549
methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
1-(4-tert-butylphenyl)cyclopropane-1,2-dicarboxylic acid
CID 12719789

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate (CID 122384881) is trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate is COC(=O)[C@@]1(c2ccccc2)C[C@@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate?
The InChIKey is XCKPADFBGOSAOE-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H24O2/c1-20(2,3)16-12-10-15(11-13-16)18-14-21(18,19(22)23-4)17-8-6-5-7-9-17/h5-13,18H,14H2,1-4H3/t18-,21-/m1/s1.
What are the key properties of trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate?
trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 122384881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).