tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate

C23H29NO3 — CID 140904864

IUPACtert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](COCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C23H29NO3/c1-23(2,3)27-22(25)21-20(17-26-16-19-12-8-5-9-13-19)15-24(21)14-18-10-6-4-7-11-18/h4-13,20-21H,14-17H2,1-3H3/t20-,21-/m0/s1
InChIKeyZPUQPHSMCCWGCD-SFTDATJTSA-N
MW367.49 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate

tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate (PubChem CID 140904864) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
PubChem CID140904864
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nametert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](COCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C23H29NO3/c1-23(2,3)27-22(25)21-20(17-26-16-19-12-8-5-9-13-19)15-24(21)14-18-10-6-4-7-11-18/h4-13,20-21H,14-17H2,1-3H3/t20-,21-/m0/s1
InChIKeyZPUQPHSMCCWGCD-SFTDATJTSA-N
XLogP4.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate
CID 140904847
(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid
CID 126651453
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
(2R,3S)-1-benzyl-2-methyl-3-(phenylmethoxymethyl)azetidine
CID 139578462
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 124925235
tert-butyl 4-[[2-(phenylmethoxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128548
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate (CID 140904864) is tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](COCc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate?
The InChIKey is ZPUQPHSMCCWGCD-SFTDATJTSA-N. The full InChI is InChI=1S/C23H29NO3/c1-23(2,3)27-22(25)21-20(17-26-16-19-12-8-5-9-13-19)15-24(21)14-18-10-6-4-7-11-18/h4-13,20-21H,14-17H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate?
tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate is sourced from PubChem (CID 140904864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).