(2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C10H14BrNO4S — CID 18634352

IUPAC(2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@]2(Br)C(=O)O
InChIInChI=1S/C10H14BrNO4S/c1-4(13)5-6(14)12-7(5)17-9(2,3)10(12,11)8(15)16/h4-5,7,13H,1-3H3,(H,15,16)/t4-,5-,7-,10+/m1/s1
InChIKeyJDYUWDYMCKUATH-FWRUNUBUSA-N
MW324.20 g/mol
LogP0.85
Rot. Bonds2

About (2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 18634352) has the molecular formula C10H14BrNO4S and a molecular weight of 324.20 g/mol. Its IUPAC name is (2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID18634352
Molecular FormulaC10H14BrNO4S
Molecular Weight324.20 g/mol
Exact Mass322.98
IUPAC Name(2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@]2(Br)C(=O)O
InChIInChI=1S/C10H14BrNO4S/c1-4(13)5-6(14)12-7(5)17-9(2,3)10(12,11)8(15)16/h4-5,7,13H,1-3H3,(H,15,16)/t4-,5-,7-,10+/m1/s1
InChIKeyJDYUWDYMCKUATH-FWRUNUBUSA-N
XLogP0.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6S)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70547536
(2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70549463
methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22828618
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
(2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70547685
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56976889
6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18924817
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88726280
(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56619098
(5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88728296
(5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70486873
(2R,5R,6R)-6-amino-3,3-dimethyl-7-oxo-2-trimethylsilyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22816630

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 18634352) is (2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@]2(Br)C(=O)O.
What is the InChIKey of (2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is JDYUWDYMCKUATH-FWRUNUBUSA-N. The full InChI is InChI=1S/C10H14BrNO4S/c1-4(13)5-6(14)12-7(5)17-9(2,3)10(12,11)8(15)16/h4-5,7,13H,1-3H3,(H,15,16)/t4-,5-,7-,10+/m1/s1.
What are the key properties of (2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 324.20 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 18634352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).