4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid

C11H13NO4S — CID 135371846

IUPAC4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid
SMILESO=C(O)N1SOCC1COCc1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(14)12-10(8-16-17-12)7-15-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
InChIKeyFPXNMDHBPLWVQL-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.15
Rot. Bonds4

About 4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid

4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid (PubChem CID 135371846) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid
PubChem CID135371846
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid
SMILESO=C(O)N1SOCC1COCc1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(14)12-10(8-16-17-12)7-15-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
InChIKeyFPXNMDHBPLWVQL-UHFFFAOYSA-N
XLogP2.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylic acid
CID 69005272
(2S)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 155211250
tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate
CID 153378685
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
tert-butyl (5S)-3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 67373012
(3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid
CID 129030885
6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid
CID 129030887
1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]propan-1-one
CID 10022740
(5R)-3-oxo-5-(4-phenylmethoxybutyl)morpholine-4-carboxylic acid
CID 68631273
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040

Frequently Asked Questions

What is the IUPAC name of 4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid?
The IUPAC name of 4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid (CID 135371846) is 4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid.
What is the SMILES notation for 4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid?
The canonical SMILES for 4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid is O=C(O)N1SOCC1COCc1ccccc1.
What is the InChIKey of 4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid?
The InChIKey is FPXNMDHBPLWVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(14)12-10(8-16-17-12)7-15-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14).
What are the key properties of 4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid?
4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid is sourced from PubChem (CID 135371846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).