3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid

C13H15NO5 — CID 68530600

IUPAC3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CC(CO)(C(=O)O)C1
InChIInChI=1S/C13H15NO5/c15-9-13(11(16)17)7-14(8-13)12(18)19-6-10-4-2-1-3-5-10/h1-5,15H,6-9H2,(H,16,17)
InChIKeyCWXLEHGEFQCHLJ-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.70
Rot. Bonds4

About 3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid

3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid (PubChem CID 68530600) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
PubChem CID68530600
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CC(CO)(C(=O)O)C1
InChIInChI=1S/C13H15NO5/c15-9-13(11(16)17)7-14(8-13)12(18)19-6-10-4-2-1-3-5-10/h1-5,15H,6-9H2,(H,16,17)
InChIKeyCWXLEHGEFQCHLJ-UHFFFAOYSA-N
XLogP0.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167730341
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
benzyl 2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 130138481
1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid
CID 132594126
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid (CID 68530600) is 3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid is O=C(OCc1ccccc1)N1CC(CO)(C(=O)O)C1.
What is the InChIKey of 3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The InChIKey is CWXLEHGEFQCHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-9-13(11(16)17)7-14(8-13)12(18)19-6-10-4-2-1-3-5-10/h1-5,15H,6-9H2,(H,16,17).
What are the key properties of 3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid is sourced from PubChem (CID 68530600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).