(4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C18H22INO4 — CID 138972677

IUPAC(4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1[C@@H](c2ccccc2)O[C@]1(C)CI
InChIInChI=1S/C18H22INO4/c1-11(2)13-9-23-17(22)20(13)16(21)14-15(24-18(14,3)10-19)12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t13-,14+,15-,18-/m1/s1
InChIKeyOHBKYPODMXJMQQ-BASYENTBSA-N
MW443.28 g/mol
LogP3.57
Rot. Bonds4

About (4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 138972677) has the molecular formula C18H22INO4 and a molecular weight of 443.28 g/mol. Its IUPAC name is (4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID138972677
Molecular FormulaC18H22INO4
Molecular Weight443.28 g/mol
Exact Mass443.06
IUPAC Name(4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1[C@@H](c2ccccc2)O[C@]1(C)CI
InChIInChI=1S/C18H22INO4/c1-11(2)13-9-23-17(22)20(13)16(21)14-15(24-18(14,3)10-19)12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t13-,14+,15-,18-/m1/s1
InChIKeyOHBKYPODMXJMQQ-BASYENTBSA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 53.57
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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Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(R)-4-benzyl-3-((3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)tetrahydrofuran-3-carbonyl)oxazolidin-2-one
CID 11114110
(4R,5S)-3-butanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11118383
(4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)
CID 176541129
(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238249
(4S)-3-[(2R,3R,4S)-6-oxo-2-phenyl-4-(trifluoromethyl)oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102172049
(4S,5R)-3-[(2S)-2-fluorohexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055248
(4S)-3-[(3R)-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10731230
(4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10906067
tert-Butyl (4S,5R)-4-formyl-2,2-dimethyl-5-phenyloxazolidine-3-carboxylate
CID 9972368
(4R,5S)-3-hexanoyl-4-methyl-5-phenyloxazolidin-2-one
CID 10858719
(4R,5S)-4-methyl-3-pent-4-enoyl-5-phenyl-1,3-oxazolidin-2-one
CID 10923238

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 138972677) is (4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1[C@@H](c2ccccc2)O[C@]1(C)CI.
What is the InChIKey of (4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is OHBKYPODMXJMQQ-BASYENTBSA-N. The full InChI is InChI=1S/C18H22INO4/c1-11(2)13-9-23-17(22)20(13)16(21)14-15(24-18(14,3)10-19)12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t13-,14+,15-,18-/m1/s1.
What are the key properties of (4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 443.28 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 138972677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).