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

C19H17ClF2O3 — CID 170226938

IUPACbenzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CO[C@@](CCl)(c2ccc(F)cc2F)C1
InChIInChI=1S/C19H17ClF2O3/c20-12-19(16-7-6-15(21)8-17(16)22)9-14(11-25-19)18(23)24-10-13-4-2-1-3-5-13/h1-8,14H,9-12H2/t14-,19-/m0/s1
InChIKeyCTBNDDSRFXNYBM-LIRRHRJNSA-N
MW366.79 g/mol
LogP4.18
Rot. Bonds5

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

benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate (PubChem CID 170226938) has the molecular formula C19H17ClF2O3 and a molecular weight of 366.79 g/mol. Its IUPAC name is benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate
PubChem CID170226938
Molecular FormulaC19H17ClF2O3
Molecular Weight366.79 g/mol
Exact Mass366.08
IUPAC Namebenzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CO[C@@](CCl)(c2ccc(F)cc2F)C1
InChIInChI=1S/C19H17ClF2O3/c20-12-19(16-7-6-15(21)8-17(16)22)9-14(11-25-19)18(23)24-10-13-4-2-1-3-5-13/h1-8,14H,9-12H2/t14-,19-/m0/s1
InChIKeyCTBNDDSRFXNYBM-LIRRHRJNSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.79
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate?
The IUPAC name of benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate (CID 170226938) is benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate.
What is the SMILES notation for benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate?
The canonical SMILES for benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate is O=C(OCc1ccccc1)[C@@H]1CO[C@@](CCl)(c2ccc(F)cc2F)C1.
What is the InChIKey of benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate?
The InChIKey is CTBNDDSRFXNYBM-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H17ClF2O3/c20-12-19(16-7-6-15(21)8-17(16)22)9-14(11-25-19)18(23)24-10-13-4-2-1-3-5-13/h1-8,14H,9-12H2/t14-,19-/m0/s1.
What are the key properties of benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate?
benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate has a molecular weight of 366.79 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate is sourced from PubChem (CID 170226938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).