(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid

C19H21NO3 — CID 126651453

IUPAC(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](COCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C19H21NO3/c21-19(22)18-17(14-23-13-16-9-5-2-6-10-16)12-20(18)11-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,21,22)/t17-,18-/m0/s1
InChIKeyQIBGXFKOZBVIJD-ROUUACIJSA-N
MW311.38 g/mol
LogP2.79
Rot. Bonds7

About (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid

(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid (PubChem CID 126651453) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid
PubChem CID126651453
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](COCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C19H21NO3/c21-19(22)18-17(14-23-13-16-9-5-2-6-10-16)12-20(18)11-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,21,22)/t17-,18-/m0/s1
InChIKeyQIBGXFKOZBVIJD-ROUUACIJSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
(2R,3S)-1-benzyl-2-methyl-3-(phenylmethoxymethyl)azetidine
CID 139578462
1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate
CID 140904847
(2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 11658718
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate
CID 100966203
[4-benzyl-5-(phenylmethoxymethyl)morpholin-2-yl]methanol
CID 171373496

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid (CID 126651453) is (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@H](COCc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid?
The InChIKey is QIBGXFKOZBVIJD-ROUUACIJSA-N. The full InChI is InChI=1S/C19H21NO3/c21-19(22)18-17(14-23-13-16-9-5-2-6-10-16)12-20(18)11-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,21,22)/t17-,18-/m0/s1.
What are the key properties of (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid?
(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 126651453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).