trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate

C24H21FO2 — CID 122397057

IUPACtrans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate
SMILESCc1cccc([C@]2(F)C[C@]2(C(=O)OCc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H21FO2/c1-18-9-8-14-21(15-18)24(25)17-23(24,20-12-6-3-7-13-20)22(26)27-16-19-10-4-2-5-11-19/h2-15H,16-17H2,1H3/t23-,24-/m1/s1
InChIKeyCBQFJGJDGUYYNG-DNQXCXABSA-N
MW360.43 g/mol
LogP5.24
Rot. Bonds5

About trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate

trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate (PubChem CID 122397057) has the molecular formula C24H21FO2 and a molecular weight of 360.43 g/mol. Its IUPAC name is trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate
PubChem CID122397057
Molecular FormulaC24H21FO2
Molecular Weight360.43 g/mol
Exact Mass360.15
IUPAC Nametrans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate
SMILESCc1cccc([C@]2(F)C[C@]2(C(=O)OCc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H21FO2/c1-18-9-8-14-21(15-18)24(25)17-23(24,20-12-6-3-7-13-20)22(26)27-16-19-10-4-2-5-11-19/h2-15H,16-17H2,1H3/t23-,24-/m1/s1
InChIKeyCBQFJGJDGUYYNG-DNQXCXABSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(3-methylphenyl)-2-oxopropanoate
CID 18370861
phenylmethoxycarbonylamino 3-methylbenzoate
CID 174511034
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CID 130156986
benzyl carbonochloridate;toluene
CID 86663382
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(3-methylphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10669971
benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate
CID 102232908
ethane;2-[1-(3-methylphenyl)cyclopropyl]acetic acid
CID 170751280
benzyl 1-amino-2-ethylcyclopropane-1-carboxylate
CID 73121008
ethyl 3-(3-methylphenyl)azetidine-3-carboxylate
CID 170322404
benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane
CID 143291301
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate (CID 122397057) is trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate is Cc1cccc([C@]2(F)C[C@]2(C(=O)OCc2ccccc2)c2ccccc2)c1.
What is the InChIKey of trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate?
The InChIKey is CBQFJGJDGUYYNG-DNQXCXABSA-N. The full InChI is InChI=1S/C24H21FO2/c1-18-9-8-14-21(15-18)24(25)17-23(24,20-12-6-3-7-13-20)22(26)27-16-19-10-4-2-5-11-19/h2-15H,16-17H2,1H3/t23-,24-/m1/s1.
What are the key properties of trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate?
trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate has a molecular weight of 360.43 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1R,2R)-2-fluoro-2-(3-methylphenyl)-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 122397057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).