(2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate

C16H19NO4-2 — CID 135393408

IUPAC(2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate
SMILESCC[C@@]1(C(=O)[O-])C[C@@](CC)(C(=O)[O-])N1Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-3-15(13(18)19)11-16(4-2,14(20)21)17(15)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)(H,20,21)/p-2/t15-,16-/m0/s1
InChIKeyPHMBCHSUWVVOMV-HOTGVXAUSA-L
MW289.33 g/mol
LogP-0.31
Rot. Bonds6

About (2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate

(2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate (PubChem CID 135393408) has the molecular formula C16H19NO4-2 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate.

Molecular Properties

Compound Name(2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate
PubChem CID135393408
Molecular FormulaC16H19NO4-2
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate
SMILESCC[C@@]1(C(=O)[O-])C[C@@](CC)(C(=O)[O-])N1Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-3-15(13(18)19)11-16(4-2,14(20)21)17(15)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)(H,20,21)/p-2/t15-,16-/m0/s1
InChIKeyPHMBCHSUWVVOMV-HOTGVXAUSA-L
XLogP-0.31
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
(2R)-1-benzyl-2-ethyl-4-oxopyrrolidine-2-carboxylic acid
CID 67741255
1-benzyl-2-methylpiperidine-2-carboxylate
CID 71434868
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
1-benzyl-3-chloro-3-ethylazetidine
CID 135395939
(E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
CID 87175148
2-azanidylethylazanide;1-benzylazetidine-3,3-dicarboxylate;platinum(4+)
CID 42633210
(Z)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
CID 22496642
(Z)-2-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioate
CID 22507419
2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one
CID 101421866
(3S)-1-benzyl-3-ethyl-3-fluoroazetidin-2-one
CID 101455407
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate?
The IUPAC name of (2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate (CID 135393408) is (2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate.
What is the SMILES notation for (2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate?
The canonical SMILES for (2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate is CC[C@@]1(C(=O)[O-])C[C@@](CC)(C(=O)[O-])N1Cc1ccccc1.
What is the InChIKey of (2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate?
The InChIKey is PHMBCHSUWVVOMV-HOTGVXAUSA-L. The full InChI is InChI=1S/C16H21NO4/c1-3-15(13(18)19)11-16(4-2,14(20)21)17(15)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)(H,20,21)/p-2/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate?
(2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate has a molecular weight of 289.33 g/mol, XLogP of -0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate is sourced from PubChem (CID 135393408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).