ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate

C19H25NO7 — CID 139091310

IUPACethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@H](O)[C@]1(O)C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H25NO7/c1-4-25-16(22)15(21)19(24)14(13-11-26-18(2,3)27-13)20(17(19)23)10-12-8-6-5-7-9-12/h5-9,13-15,21,24H,4,10-11H2,1-3H3/t13-,14+,15+,19+/m1/s1
InChIKeyCAKBDEXSDJUHBL-QZNHQWIBSA-N
MW379.41 g/mol
LogP0.20
Rot. Bonds6

About ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate

ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate (PubChem CID 139091310) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate
PubChem CID139091310
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Nameethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@H](O)[C@]1(O)C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H25NO7/c1-4-25-16(22)15(21)19(24)14(13-11-26-18(2,3)27-13)20(17(19)23)10-12-8-6-5-7-9-12/h5-9,13-15,21,24H,4,10-11H2,1-3H3/t13-,14+,15+,19+/m1/s1
InChIKeyCAKBDEXSDJUHBL-QZNHQWIBSA-N
XLogP0.20
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate with MolForge

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Related Compounds

[(2S,3S,4R)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 102365423
(3S,4S)-1-Benzhydryl-4-[(R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(S)-1-hydroxyethyl]-2-azetidinone
CID 53391767
(3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 53391769
[(2R,3S,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 71524525
(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
[(2S,3S,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 138966687
tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 139093778
methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10569936
methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10760376
(2RS)-2-[(2S)-1-[3-(N-benzyl-N-methylcarbamoyl) propanoyl]pyrrolidin-2-yl]-2-hydroxyacetic acid ethyl ester
CID 15660876
(2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid
CID 18600863

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate (CID 139091310) is ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate is CCOC(=O)[C@H](O)[C@]1(O)C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate?
The InChIKey is CAKBDEXSDJUHBL-QZNHQWIBSA-N. The full InChI is InChI=1S/C19H25NO7/c1-4-25-16(22)15(21)19(24)14(13-11-26-18(2,3)27-13)20(17(19)23)10-12-8-6-5-7-9-12/h5-9,13-15,21,24H,4,10-11H2,1-3H3/t13-,14+,15+,19+/m1/s1.
What are the key properties of ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate?
ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate has a molecular weight of 379.41 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 139091310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).