trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate

C25H29FO4 — CID 156773064

IUPACtrans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(CC)(c2ccc(-c3ccccc3)c(F)c2)C[C@H]1C(=O)OCC
InChIInChI=1S/C25H29FO4/c1-4-25(15-20(23(27)29-5-2)21(16-25)24(28)30-6-3)18-12-13-19(22(26)14-18)17-10-8-7-9-11-17/h7-14,20-21H,4-6,15-16H2,1-3H3/t20-,21-/m1/s1
InChIKeyVCCXNQZCKDHJKY-NHCUHLMSSA-N
MW412.50 g/mol
LogP5.29
Rot. Bonds7

About trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate

trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate (PubChem CID 156773064) has the molecular formula C25H29FO4 and a molecular weight of 412.50 g/mol. Its IUPAC name is trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate
PubChem CID156773064
Molecular FormulaC25H29FO4
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Nametrans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(CC)(c2ccc(-c3ccccc3)c(F)c2)C[C@H]1C(=O)OCC
InChIInChI=1S/C25H29FO4/c1-4-25(15-20(23(27)29-5-2)21(16-25)24(28)30-6-3)18-12-13-19(22(26)14-18)17-10-8-7-9-11-17/h7-14,20-21H,4-6,15-16H2,1-3H3/t20-,21-/m1/s1
InChIKeyVCCXNQZCKDHJKY-NHCUHLMSSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate (CID 156773064) is trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC(CC)(c2ccc(-c3ccccc3)c(F)c2)C[C@H]1C(=O)OCC.
What is the InChIKey of trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate?
The InChIKey is VCCXNQZCKDHJKY-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H29FO4/c1-4-25(15-20(23(27)29-5-2)21(16-25)24(28)30-6-3)18-12-13-19(22(26)14-18)17-10-8-7-9-11-17/h7-14,20-21H,4-6,15-16H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate?
trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate has a molecular weight of 412.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 156773064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).