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

C16H21NO4 — CID 124582532

IUPACdiethyl (2S,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-/m0/s1
InChIKeyDXLXLBWDINXHBH-KBPBESRZSA-N
MW291.35 g/mol
LogP1.76
Rot. Bonds6

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

diethyl (2S,4S)-1-benzylazetidine-2,4-dicarboxylate (PubChem CID 124582532) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is diethyl (2S,4S)-1-benzylazetidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,4S)-1-benzylazetidine-2,4-dicarboxylate
PubChem CID124582532
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namediethyl (2S,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-/m0/s1
InChIKeyDXLXLBWDINXHBH-KBPBESRZSA-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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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,4S)-1-benzylazetidine-2,4-dicarboxylate?
The IUPAC name of diethyl (2S,4S)-1-benzylazetidine-2,4-dicarboxylate (CID 124582532) is diethyl (2S,4S)-1-benzylazetidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl (2S,4S)-1-benzylazetidine-2,4-dicarboxylate?
The canonical SMILES for diethyl (2S,4S)-1-benzylazetidine-2,4-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H](C(=O)OCC)N1Cc1ccccc1.
What is the InChIKey of diethyl (2S,4S)-1-benzylazetidine-2,4-dicarboxylate?
The InChIKey is DXLXLBWDINXHBH-KBPBESRZSA-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-/m0/s1.
What are the key properties of diethyl (2S,4S)-1-benzylazetidine-2,4-dicarboxylate?
diethyl (2S,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 (2S,4S)-1-benzylazetidine-2,4-dicarboxylate is sourced from PubChem (CID 124582532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).