(2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine

C12H16ClNO3 — CID 2447530

IUPAC(2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine
SMILESCOc1ccc([C@H]2NC[C@@H](CCl)O2)c(OC)c1
InChIInChI=1S/C12H16ClNO3/c1-15-8-3-4-10(11(5-8)16-2)12-14-7-9(6-13)17-12/h3-5,9,12,14H,6-7H2,1-2H3/t9-,12+/m1/s1
InChIKeyCQHZVDXJJIDZJS-SKDRFNHKSA-N
MW257.72 g/mol
LogP1.93
Rot. Bonds4

About (2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine

(2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine (PubChem CID 2447530) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine.

Molecular Properties

Compound Name(2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine
PubChem CID2447530
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name(2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine
SMILESCOc1ccc([C@H]2NC[C@@H](CCl)O2)c(OC)c1
InChIInChI=1S/C12H16ClNO3/c1-15-8-3-4-10(11(5-8)16-2)12-14-7-9(6-13)17-12/h3-5,9,12,14H,6-7H2,1-2H3/t9-,12+/m1/s1
InChIKeyCQHZVDXJJIDZJS-SKDRFNHKSA-N
XLogP1.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine?
The IUPAC name of (2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine (CID 2447530) is (2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine.
What is the SMILES notation for (2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine?
The canonical SMILES for (2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine is COc1ccc([C@H]2NC[C@@H](CCl)O2)c(OC)c1.
What is the InChIKey of (2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine?
The InChIKey is CQHZVDXJJIDZJS-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-15-8-3-4-10(11(5-8)16-2)12-14-7-9(6-13)17-12/h3-5,9,12,14H,6-7H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of (2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine?
(2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine has a molecular weight of 257.72 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine is sourced from PubChem (CID 2447530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).