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

C23H25FO4 — CID 156773067

IUPACtrans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate
SMILESCCC1(c2ccc(-c3ccccc3)c(F)c2)C[C@@H](C(=O)OC)[C@H](C(=O)OC)C1
InChIInChI=1S/C23H25FO4/c1-4-23(13-18(21(25)27-2)19(14-23)22(26)28-3)16-10-11-17(20(24)12-16)15-8-6-5-7-9-15/h5-12,18-19H,4,13-14H2,1-3H3/t18-,19-/m1/s1
InChIKeyARGVJMFCRSDKBF-RTBURBONSA-N
MW384.45 g/mol
LogP4.51
Rot. Bonds5

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

trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate (PubChem CID 156773067) has the molecular formula C23H25FO4 and a molecular weight of 384.45 g/mol. Its IUPAC name is trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate
PubChem CID156773067
Molecular FormulaC23H25FO4
Molecular Weight384.45 g/mol
Exact Mass384.17
IUPAC Nametrans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate
SMILESCCC1(c2ccc(-c3ccccc3)c(F)c2)C[C@@H](C(=O)OC)[C@H](C(=O)OC)C1
InChIInChI=1S/C23H25FO4/c1-4-23(13-18(21(25)27-2)19(14-23)22(26)28-3)16-10-11-17(20(24)12-16)15-8-6-5-7-9-15/h5-12,18-19H,4,13-14H2,1-3H3/t18-,19-/m1/s1
InChIKeyARGVJMFCRSDKBF-RTBURBONSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate?
The IUPAC name of trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate (CID 156773067) is trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate?
The canonical SMILES for trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate is CCC1(c2ccc(-c3ccccc3)c(F)c2)C[C@@H](C(=O)OC)[C@H](C(=O)OC)C1.
What is the InChIKey of trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate?
The InChIKey is ARGVJMFCRSDKBF-RTBURBONSA-N. The full InChI is InChI=1S/C23H25FO4/c1-4-23(13-18(21(25)27-2)19(14-23)22(26)28-3)16-10-11-17(20(24)12-16)15-8-6-5-7-9-15/h5-12,18-19H,4,13-14H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate?
trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate has a molecular weight of 384.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 156773067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).