trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate

C20H18F2O2 — CID 59134782

IUPACtrans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C20H18F2O2/c1-13-9-17(16-8-7-15(21)11-19(16)22)18(10-13)20(23)24-12-14-5-3-2-4-6-14/h2-8,11,17-18H,1,9-10,12H2/t17-,18+/m0/s1
InChIKeySIIJJSDFYZARES-ZWKOTPCHSA-N
MW328.36 g/mol
LogP4.76
Rot. Bonds4

About trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate

trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate (PubChem CID 59134782) has the molecular formula C20H18F2O2 and a molecular weight of 328.36 g/mol. Its IUPAC name is trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate
PubChem CID59134782
Molecular FormulaC20H18F2O2
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Nametrans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C20H18F2O2/c1-13-9-17(16-8-7-15(21)11-19(16)22)18(10-13)20(23)24-12-14-5-3-2-4-6-14/h2-8,11,17-18H,1,9-10,12H2/t17-,18+/m0/s1
InChIKeySIIJJSDFYZARES-ZWKOTPCHSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate?
The IUPAC name of trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate (CID 59134782) is trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate is C=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate?
The InChIKey is SIIJJSDFYZARES-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H18F2O2/c1-13-9-17(16-8-7-15(21)11-19(16)22)18(10-13)20(23)24-12-14-5-3-2-4-6-14/h2-8,11,17-18H,1,9-10,12H2/t17-,18+/m0/s1.
What are the key properties of trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate?
trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 4.76, 4 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-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 59134782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).