(4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one

C16H16F2INO4 — CID 138572671

IUPAC(4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1C(=O)C1CO[C@@](CI)(c2ccc(F)cc2F)C1
InChIInChI=1S/C16H16F2INO4/c1-9-6-23-15(22)20(9)14(21)10-5-16(8-19,24-7-10)12-3-2-11(17)4-13(12)18/h2-4,9-10H,5-8H2,1H3/t9-,10?,16-/m0/s1
InChIKeyKVCPIPBKLBHVME-PERISYRUSA-N
MW451.21 g/mol
LogP3.00
Rot. Bonds3

About (4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 138572671) has the molecular formula C16H16F2INO4 and a molecular weight of 451.21 g/mol. Its IUPAC name is (4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID138572671
Molecular FormulaC16H16F2INO4
Molecular Weight451.21 g/mol
Exact Mass451.01
IUPAC Name(4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1C(=O)C1CO[C@@](CI)(c2ccc(F)cc2F)C1
InChIInChI=1S/C16H16F2INO4/c1-9-6-23-15(22)20(9)14(21)10-5-16(8-19,24-7-10)12-3-2-11(17)4-13(12)18/h2-4,9-10H,5-8H2,1H3/t9-,10?,16-/m0/s1
InChIKeyKVCPIPBKLBHVME-PERISYRUSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.21
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one (CID 138572671) is (4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1COC(=O)N1C(=O)C1CO[C@@](CI)(c2ccc(F)cc2F)C1.
What is the InChIKey of (4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is KVCPIPBKLBHVME-PERISYRUSA-N. The full InChI is InChI=1S/C16H16F2INO4/c1-9-6-23-15(22)20(9)14(21)10-5-16(8-19,24-7-10)12-3-2-11(17)4-13(12)18/h2-4,9-10H,5-8H2,1H3/t9-,10?,16-/m0/s1.
What are the key properties of (4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 451.21 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 138572671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).