diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate

C16H21NO4 — CID 102218591

IUPACdiethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)N1Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-3-20-15(18)13-10-14(16(19)21-4-2)17(13)11-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14+
InChIKeyDXLXLBWDINXHBH-OKILXGFUSA-N
MW291.35 g/mol
LogP1.76
Rot. Bonds6

About diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate

diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate (PubChem CID 102218591) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
PubChem CID102218591
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namediethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)N1Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-3-20-15(18)13-10-14(16(19)21-4-2)17(13)11-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14+
InChIKeyDXLXLBWDINXHBH-OKILXGFUSA-N
XLogP1.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
CID 71445283
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 14470232
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate
CID 90809176
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate?
The IUPAC name of diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate (CID 102218591) is diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate?
The canonical SMILES for diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate is CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)N1Cc1ccccc1.
What is the InChIKey of diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate?
The InChIKey is DXLXLBWDINXHBH-OKILXGFUSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-20-15(18)13-10-14(16(19)21-4-2)17(13)11-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14+.
What are the key properties of diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate?
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate is sourced from PubChem (CID 102218591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).