ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate

C17H21NO5 — CID 54465263

IUPACethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C2(C)OCCO2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H21NO5/c1-3-21-16(20)14-13(17(2)22-9-10-23-17)15(19)18(14)11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyXEJUHXOLFXAXCP-KBPBESRZSA-N
MW319.36 g/mol
LogP1.34
Rot. Bonds5

About ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate

ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate (PubChem CID 54465263) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate
PubChem CID54465263
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C2(C)OCCO2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H21NO5/c1-3-21-16(20)14-13(17(2)22-9-10-23-17)15(19)18(14)11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyXEJUHXOLFXAXCP-KBPBESRZSA-N
XLogP1.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Diethyl 1-benzyl-4,5-dioxopyrrolidine-2,3-dicarboxylate
CID 244318
(3R,4R)-1-benzyl-3-methyl-7-oxa-1-azaspiro[3.4]octane-2,8-dione
CID 132572078
(3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 57305783
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
Ethyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 10879033
Diethyl 1-benzyl-4-oxoazetidine-2,2-dicarboxylate
CID 13505935
(4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidine-2,3-dione
CID 11357834
ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate
CID 11546241
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate
CID 134835200
methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate
CID 134943582
ethyl 1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-2-carboxylate
CID 138966866

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate (CID 54465263) is ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](C2(C)OCCO2)C(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate?
The InChIKey is XEJUHXOLFXAXCP-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-21-16(20)14-13(17(2)22-9-10-23-17)15(19)18(14)11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate?
ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 54465263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).