[3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate

C16H25N3O10S — CID 175763796

IUPAC[3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate
SMILESCC(=O)OCC(C)C(COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O)OC(C)=O
InChIInChI=1S/C16H25N3O10S/c1-9(7-26-10(2)20)14(28-11(3)21)8-27-30(24,25)29-19-12-4-5-13(15(17)22)18(6-12)16(19)23/h9,12-14H,4-8H2,1-3H3,(H2,17,22)/t9?,12-,13+,14?/m1/s1
InChIKeyBCVJPXRCCZZOIU-VRXPAMLJSA-N
MW451.45 g/mol
LogP-0.94
Rot. Bonds10

About [3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate

[3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate (PubChem CID 175763796) has the molecular formula C16H25N3O10S and a molecular weight of 451.45 g/mol. Its IUPAC name is [3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate
PubChem CID175763796
Molecular FormulaC16H25N3O10S
Molecular Weight451.45 g/mol
Exact Mass451.13
IUPAC Name[3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate
SMILESCC(=O)OCC(C)C(COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O)OC(C)=O
InChIInChI=1S/C16H25N3O10S/c1-9(7-26-10(2)20)14(28-11(3)21)8-27-30(24,25)29-19-12-4-5-13(15(17)22)18(6-12)16(19)23/h9,12-14H,4-8H2,1-3H3,(H2,17,22)/t9?,12-,13+,14?/m1/s1
InChIKeyBCVJPXRCCZZOIU-VRXPAMLJSA-N
XLogP-0.94
TPSA171.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate?
The IUPAC name of [3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate (CID 175763796) is [3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate?
The canonical SMILES for [3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate is CC(=O)OCC(C)C(COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O)OC(C)=O.
What is the InChIKey of [3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate?
The InChIKey is BCVJPXRCCZZOIU-VRXPAMLJSA-N. The full InChI is InChI=1S/C16H25N3O10S/c1-9(7-26-10(2)20)14(28-11(3)21)8-27-30(24,25)29-19-12-4-5-13(15(17)22)18(6-12)16(19)23/h9,12-14H,4-8H2,1-3H3,(H2,17,22)/t9?,12-,13+,14?/m1/s1.
What are the key properties of [3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate?
[3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate has a molecular weight of 451.45 g/mol, XLogP of -0.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate is sourced from PubChem (CID 175763796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).