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

C18H21BrN2O5S — CID 70347768

IUPACprop-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
SMILESC=CCOC(=O)[C@@H]1N2C(=O)C(Br)(C(O)C(=O)c3cccn3C)[C@H]2SC1(C)C
InChIInChI=1S/C18H21BrN2O5S/c1-5-9-26-14(24)12-17(2,3)27-16-18(19,15(25)21(12)16)13(23)11(22)10-7-6-8-20(10)4/h5-8,12-13,16,23H,1,9H2,2-4H3/t12-,13?,16+,18?/m0/s1
InChIKeyXHUOFNBDPCQYRO-FHMZMDEJSA-N
MW457.35 g/mol
LogP1.49
Rot. Bonds6

About 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

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 (PubChem CID 70347768) has the molecular formula C18H21BrN2O5S and a molecular weight of 457.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID70347768
Molecular FormulaC18H21BrN2O5S
Molecular Weight457.35 g/mol
Exact Mass456.04
IUPAC Nameprop-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
SMILESC=CCOC(=O)[C@@H]1N2C(=O)C(Br)(C(O)C(=O)c3cccn3C)[C@H]2SC1(C)C
InChIInChI=1S/C18H21BrN2O5S/c1-5-9-26-14(24)12-17(2,3)27-16-18(19,15(25)21(12)16)13(23)11(22)10-7-6-8-20(10)4/h5-8,12-13,16,23H,1,9H2,2-4H3/t12-,13?,16+,18?/m0/s1
InChIKeyXHUOFNBDPCQYRO-FHMZMDEJSA-N
XLogP1.49
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methylindol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53764831
prop-2-enyl (2S,5R)-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 53957953
prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54050329
prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54424014
(2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57043828
(2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57078698
(2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57235712
prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-(1-methylindol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68116874
sodium (2S,5R,6R)-6-[(1S)-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 70347742
prop-2-enyl (2S,5R,6S)-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 70347769
(2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70347783
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-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 70347815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)[C@@H]1N2C(=O)C(Br)(C(O)C(=O)c3cccn3C)[C@H]2SC1(C)C.
What is the InChIKey of 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?
The InChIKey is XHUOFNBDPCQYRO-FHMZMDEJSA-N. The full InChI is InChI=1S/C18H21BrN2O5S/c1-5-9-26-14(24)12-17(2,3)27-16-18(19,15(25)21(12)16)13(23)11(22)10-7-6-8-20(10)4/h5-8,12-13,16,23H,1,9H2,2-4H3/t12-,13?,16+,18?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.35 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70347768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).