trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate

C29H42O2Sn — CID 11842872

IUPACtrans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc([C@@]2(C(=O)OC)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C17H15O2.3C4H9.Sn/c1-19-16(18)17(14-10-6-3-7-11-14)12-15(17)13-8-4-2-5-9-13;3*1-3-4-2;/h2,4-11,15H,12H2,1H3;3*1,3-4H2,2H3;/t15-,17-;;;;/m0..../s1
InChIKeyDJLMJGVTEVVRNJ-FPLXQJAHSA-N
MW541.36 g/mol
LogP7.34
Rot. Bonds13

About trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate

trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate (PubChem CID 11842872) has the molecular formula C29H42O2Sn and a molecular weight of 541.36 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate
PubChem CID11842872
Molecular FormulaC29H42O2Sn
Molecular Weight541.36 g/mol
Exact Mass542.22
IUPAC Nametrans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc([C@@]2(C(=O)OC)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C17H15O2.3C4H9.Sn/c1-19-16(18)17(14-10-6-3-7-11-14)12-15(17)13-8-4-2-5-9-13;3*1-3-4-2;/h2,4-11,15H,12H2,1H3;3*1,3-4H2,2H3;/t15-,17-;;;;/m0..../s1
InChIKeyDJLMJGVTEVVRNJ-FPLXQJAHSA-N
XLogP7.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.36
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
trans-methyl (1R,2S)-2-phenyl-1-thiophen-3-ylcyclopropane-1-carboxylate
CID 11097247
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
CID 139247056
cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate
CID 15482916
trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
CID 154715636
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate
CID 177394993
trans-methyl (1S,2R)-1-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxylate
CID 162419234
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate (CID 11842872) is trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate is CCCC[Sn](CCCC)(CCCC)c1ccc([C@@]2(C(=O)OC)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate?
The InChIKey is DJLMJGVTEVVRNJ-FPLXQJAHSA-N. The full InChI is InChI=1S/C17H15O2.3C4H9.Sn/c1-19-16(18)17(14-10-6-3-7-11-14)12-15(17)13-8-4-2-5-9-13;3*1-3-4-2;/h2,4-11,15H,12H2,1H3;3*1,3-4H2,2H3;/t15-,17-;;;;/m0..../s1.
What are the key properties of trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate?
trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate has a molecular weight of 541.36 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 11842872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).