benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate

C19H18F2O3 — CID 170227053

IUPACbenzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate
SMILESC[C@]1(c2ccc(F)cc2F)C[C@H](C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C19H18F2O3/c1-19(16-8-7-15(20)9-17(16)21)10-14(12-24-19)18(22)23-11-13-5-3-2-4-6-13/h2-9,14H,10-12H2,1H3/t14-,19+/m0/s1
InChIKeyNLBMYGSMDCPFNK-IFXJQAMLSA-N
MW332.35 g/mol
LogP3.96
Rot. Bonds4

About benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate

benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate (PubChem CID 170227053) has the molecular formula C19H18F2O3 and a molecular weight of 332.35 g/mol. Its IUPAC name is benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate
PubChem CID170227053
Molecular FormulaC19H18F2O3
Molecular Weight332.35 g/mol
Exact Mass332.12
IUPAC Namebenzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate
SMILESC[C@]1(c2ccc(F)cc2F)C[C@H](C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C19H18F2O3/c1-19(16-8-7-15(20)9-17(16)21)10-14(12-24-19)18(22)23-11-13-5-3-2-4-6-13/h2-9,14H,10-12H2,1H3/t14-,19+/m0/s1
InChIKeyNLBMYGSMDCPFNK-IFXJQAMLSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate?
The IUPAC name of benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate (CID 170227053) is benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate.
What is the SMILES notation for benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate?
The canonical SMILES for benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate is C[C@]1(c2ccc(F)cc2F)C[C@H](C(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate?
The InChIKey is NLBMYGSMDCPFNK-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H18F2O3/c1-19(16-8-7-15(20)9-17(16)21)10-14(12-24-19)18(22)23-11-13-5-3-2-4-6-13/h2-9,14H,10-12H2,1H3/t14-,19+/m0/s1.
What are the key properties of benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate?
benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate has a molecular weight of 332.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carboxylate is sourced from PubChem (CID 170227053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).