2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate

C16H21NO4 — CID 150439110

IUPAC2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-10-9-13(17)14(18)20-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m1/s1
InChIKeyHLJUVRGTCJIHRX-CYBMUJFWSA-N
MW291.35 g/mol
LogP2.74
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate (PubChem CID 150439110) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
PubChem CID150439110
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-10-9-13(17)14(18)20-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m1/s1
InChIKeyHLJUVRGTCJIHRX-CYBMUJFWSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-azidopiperidine-1,2-dicarboxylate
CID 162366637
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 10787286
2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 11257018
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate (CID 150439110) is 2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate?
The InChIKey is HLJUVRGTCJIHRX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-10-9-13(17)14(18)20-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate is sourced from PubChem (CID 150439110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).