[(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate

C17H20N2O7 — CID 102319580

IUPAC[(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H]2OC[C@@H]([C@H]1OC(C)=O)N2C(=O)Nc1ccccc1
InChIInChI=1S/C17H20N2O7/c1-9(20)25-14-12-8-24-16(13(22)15(14)26-10(2)21)19(12)17(23)18-11-6-4-3-5-7-11/h3-7,12-16,22H,8H2,1-2H3,(H,18,23)/t12-,13+,14+,15+,16+/m0/s1
InChIKeyFMMKEMZRHNZUEJ-UYJHQMFVSA-N
MW364.35 g/mol
LogP0.48
Rot. Bonds3

About [(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate

[(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 102319580) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID102319580
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name[(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H]2OC[C@@H]([C@H]1OC(C)=O)N2C(=O)Nc1ccccc1
InChIInChI=1S/C17H20N2O7/c1-9(20)25-14-12-8-24-16(13(22)15(14)26-10(2)21)19(12)17(23)18-11-6-4-3-5-7-11/h3-7,12-16,22H,8H2,1-2H3,(H,18,23)/t12-,13+,14+,15+,16+/m0/s1
InChIKeyFMMKEMZRHNZUEJ-UYJHQMFVSA-N
XLogP0.48
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

N-phenyl-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxamide
CID 121224830
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
CID 11044662
N-phenyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-9-carboxamide
CID 4164736
(2S,3R)-N,2,3-triphenylaziridine-1-carboxamide
CID 131874554
[(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate
CID 10523959
3-methyl-N-phenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 3050914
[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
CID 52916570
(2S,4S)-2-(2-hydroxy-3-methylbut-3-en-2-yl)-N,4-diphenyl-1,3-oxazolidine-3-carboxamide
CID 101128966
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
2,4-dimethyl-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 134120823
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
CID 10945763

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate (CID 102319580) is [(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H]2OC[C@@H]([C@H]1OC(C)=O)N2C(=O)Nc1ccccc1.
What is the InChIKey of [(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is FMMKEMZRHNZUEJ-UYJHQMFVSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-9(20)25-14-12-8-24-16(13(22)15(14)26-10(2)21)19(12)17(23)18-11-6-4-3-5-7-11/h3-7,12-16,22H,8H2,1-2H3,(H,18,23)/t12-,13+,14+,15+,16+/m0/s1.
What are the key properties of [(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate?
[(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 364.35 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 102319580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).