(4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one

C12H14INO3 — CID 101424110

IUPAC(4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@@H](COCc2ccccc2)[C@@H](CI)O1
InChIInChI=1S/C12H14INO3/c13-6-11-10(14-12(15)17-11)8-16-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/t10-,11+/m0/s1
InChIKeyPPRVKMSICLGMNG-WDEREUQCSA-N
MW347.15 g/mol
LogP2.12
Rot. Bonds5

About (4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one

(4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one (PubChem CID 101424110) has the molecular formula C12H14INO3 and a molecular weight of 347.15 g/mol. Its IUPAC name is (4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
PubChem CID101424110
Molecular FormulaC12H14INO3
Molecular Weight347.15 g/mol
Exact Mass347.00
IUPAC Name(4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@@H](COCc2ccccc2)[C@@H](CI)O1
InChIInChI=1S/C12H14INO3/c13-6-11-10(14-12(15)17-11)8-16-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/t10-,11+/m0/s1
InChIKeyPPRVKMSICLGMNG-WDEREUQCSA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,5S)-5-ethyl-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 11791160
(4S,5S)-5-(2-hydroxyethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 11128759
(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 10982596
3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
5-benzyl-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 115062429
(4S,5S)-4-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 14023295
(4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one
CID 102444690
3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 71242586
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(4S,5S)-4-benzyl-5-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-1,3-oxazolidin-2-one
CID 15012939

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one (CID 101424110) is (4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one is O=C1N[C@@H](COCc2ccccc2)[C@@H](CI)O1.
What is the InChIKey of (4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is PPRVKMSICLGMNG-WDEREUQCSA-N. The full InChI is InChI=1S/C12H14INO3/c13-6-11-10(14-12(15)17-11)8-16-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of (4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one?
(4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 347.15 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 101424110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).