tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H30N2O6 — CID 15675090

IUPACtert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)O[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]1C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O6/c1-14(25)29-18-17(23(19(18)26)12-15-10-8-7-9-11-15)16-13-28-22(5,6)24(16)20(27)30-21(2,3)4/h7-11,16-18H,12-13H2,1-6H3/t16?,17-,18+/m1/s1
InChIKeyXSCWXUWZDVRGBU-RWZMTBSZSA-N
MW418.49 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15675090) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID15675090
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Nametert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)O[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]1C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O6/c1-14(25)29-18-17(23(19(18)26)12-15-10-8-7-9-11-15)16-13-28-22(5,6)24(16)20(27)30-21(2,3)4/h7-11,16-18H,12-13H2,1-6H3/t16?,17-,18+/m1/s1
InChIKeyXSCWXUWZDVRGBU-RWZMTBSZSA-N
XLogP2.70
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

[3-[benzyl(methyl)amino]azetidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 121559926
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
tert-butyl (5S)-4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 134919885
tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 154723380
Methyl 3-[(4-fluorophenyl)methyl-(oxolane-2-carbonyl)amino]propanoate
CID 84334872
Methyl 3-[(4-fluorophenyl)methyl-(oxolane-2-carbonyl)amino]-2-methylpropanoate
CID 84344565
Ethyl 3-[(4-fluorophenyl)methyl-(oxolane-2-carbonyl)amino]propanoate
CID 84344649
[1-[(4-Fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-(oxolan-2-yl)methanone
CID 134072682
3-[[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]methyl]-6-methyl-4H-1,3-oxazin-2-one
CID 101886845
3-[[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]methyl]-6-methylidene-1,3-oxazinan-2-one
CID 101886851
Benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid
CID 68892249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 15675090) is tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(=O)O[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]1C1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XSCWXUWZDVRGBU-RWZMTBSZSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-14(25)29-18-17(23(19(18)26)12-15-10-8-7-9-11-15)16-13-28-22(5,6)24(16)20(27)30-21(2,3)4/h7-11,16-18H,12-13H2,1-6H3/t16?,17-,18+/m1/s1.
What are the key properties of tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15675090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).