prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H20BrNO6S — CID 88598118

IUPACprop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1N2C(=O)[C@@](Br)(C(O)(C=O)c3cccc(O)c3)[C@H]2SC1(C)C
InChIInChI=1S/C19H20BrNO6S/c1-4-8-27-14(24)13-17(2,3)28-16-19(20,15(25)21(13)16)18(26,10-22)11-6-5-7-12(23)9-11/h4-7,9-10,13,16,23,26H,1,8H2,2-3H3/t13-,16+,18?,19-/m0/s1
InChIKeyMSQGETFGQDSGMR-AYVMVTTMSA-N
MW470.34 g/mol
LogP1.70
Rot. Bonds6

About prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88598118) has the molecular formula C19H20BrNO6S and a molecular weight of 470.34 g/mol. Its IUPAC name is prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88598118
Molecular FormulaC19H20BrNO6S
Molecular Weight470.34 g/mol
Exact Mass469.02
IUPAC Nameprop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1N2C(=O)[C@@](Br)(C(O)(C=O)c3cccc(O)c3)[C@H]2SC1(C)C
InChIInChI=1S/C19H20BrNO6S/c1-4-8-27-14(24)13-17(2,3)28-16-19(20,15(25)21(13)16)18(26,10-22)11-6-5-7-12(23)9-11/h4-7,9-10,13,16,23,26H,1,8H2,2-3H3/t13-,16+,18?,19-/m0/s1
InChIKeyMSQGETFGQDSGMR-AYVMVTTMSA-N
XLogP1.70
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347768
prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347818
prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70348138
prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347854
prop-2-enyl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347879
benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70432308
benzyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54562123
benzyl (2S,5R,6R)-6-bromo-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10960057
prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-(1-methylimidazol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347913
prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347771
chloromethyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574935
benzyl 6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12944433

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88598118) is prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)[C@@H]1N2C(=O)[C@@](Br)(C(O)(C=O)c3cccc(O)c3)[C@H]2SC1(C)C.
What is the InChIKey of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MSQGETFGQDSGMR-AYVMVTTMSA-N. The full InChI is InChI=1S/C19H20BrNO6S/c1-4-8-27-14(24)13-17(2,3)28-16-19(20,15(25)21(13)16)18(26,10-22)11-6-5-7-12(23)9-11/h4-7,9-10,13,16,23,26H,1,8H2,2-3H3/t13-,16+,18?,19-/m0/s1.
What are the key properties of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 470.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-1-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88598118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).