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

C13H20INO4 — CID 138975242

IUPAC(4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1[C@@H](C)O[C@@]1(C)CI
InChIInChI=1S/C13H20INO4/c1-7(2)9-5-18-12(17)15(9)11(16)10-8(3)19-13(10,4)6-14/h7-10H,5-6H2,1-4H3/t8-,9-,10+,13+/m1/s1
InChIKeyUBMYDQFOVUZSFR-DNJQJEMRSA-N
MW381.21 g/mol
LogP2.22
Rot. Bonds3

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

(4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 138975242) has the molecular formula C13H20INO4 and a molecular weight of 381.21 g/mol. Its IUPAC name is (4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID138975242
Molecular FormulaC13H20INO4
Molecular Weight381.21 g/mol
Exact Mass381.04
IUPAC Name(4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1[C@@H](C)O[C@@]1(C)CI
InChIInChI=1S/C13H20INO4/c1-7(2)9-5-18-12(17)15(9)11(16)10-8(3)19-13(10,4)6-14/h7-10H,5-6H2,1-4H3/t8-,9-,10+,13+/m1/s1
InChIKeyUBMYDQFOVUZSFR-DNJQJEMRSA-N
XLogP2.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 52.22
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-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 138975242) is (4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-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](C)O[C@@]1(C)CI.
What is the InChIKey of (4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is UBMYDQFOVUZSFR-DNJQJEMRSA-N. The full InChI is InChI=1S/C13H20INO4/c1-7(2)9-5-18-12(17)15(9)11(16)10-8(3)19-13(10,4)6-14/h7-10H,5-6H2,1-4H3/t8-,9-,10+,13+/m1/s1.
What are the key properties of (4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 381.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,3R,4R)-2-(iodomethyl)-2,4-dimethyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 138975242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).