trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate

C21H24O2 — CID 139247049

IUPACtrans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
SMILESCc1ccc([C@@H]2C[C@]2(C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H24O2/c1-15-10-12-16(13-11-15)18-14-21(18,17-8-6-5-7-9-17)19(22)23-20(2,3)4/h5-13,18H,14H2,1-4H3/t18-,21-/m0/s1
InChIKeyCTMIAOHAWPGTEU-RXVVDRJESA-N
MW308.42 g/mol
LogP4.76
Rot. Bonds3

About trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate

trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate (PubChem CID 139247049) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
PubChem CID139247049
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Nametrans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
SMILESCc1ccc([C@@H]2C[C@]2(C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H24O2/c1-15-10-12-16(13-11-15)18-14-21(18,17-8-6-5-7-9-17)19(22)23-20(2,3)4/h5-13,18H,14H2,1-4H3/t18-,21-/m0/s1
InChIKeyCTMIAOHAWPGTEU-RXVVDRJESA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 122384881
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 176682718
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
(1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate
CID 134970549
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
CID 139247056
trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate
CID 135067376
3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate
CID 101455035
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate (CID 139247049) is trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate is Cc1ccc([C@@H]2C[C@]2(C(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate?
The InChIKey is CTMIAOHAWPGTEU-RXVVDRJESA-N. The full InChI is InChI=1S/C21H24O2/c1-15-10-12-16(13-11-15)18-14-21(18,17-8-6-5-7-9-17)19(22)23-20(2,3)4/h5-13,18H,14H2,1-4H3/t18-,21-/m0/s1.
What are the key properties of trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate?
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 139247049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).