(2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

C14H14BrN3O2S — CID 70579973

IUPAC(2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)S[C@@H]2N(C(=O)[C@]2(Br)[C@H](O)c2cccnc2)[C@H]1C#N
InChIInChI=1S/C14H14BrN3O2S/c1-13(2)9(6-16)18-11(20)14(15,12(18)21-13)10(19)8-4-3-5-17-7-8/h3-5,7,9-10,12,19H,1-2H3/t9-,10+,12-,14+/m0/s1
InChIKeyYEUFAXFKPXBWCR-HEQLZXTPSA-N
MW368.26 g/mol
LogP1.83
Rot. Bonds2

About (2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

(2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (PubChem CID 70579973) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is (2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
PubChem CID70579973
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name(2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)S[C@@H]2N(C(=O)[C@]2(Br)[C@H](O)c2cccnc2)[C@H]1C#N
InChIInChI=1S/C14H14BrN3O2S/c1-13(2)9(6-16)18-11(20)14(15,12(18)21-13)10(19)8-4-3-5-17-7-8/h3-5,7,9-10,12,19H,1-2H3/t9-,10+,12-,14+/m0/s1
InChIKeyYEUFAXFKPXBWCR-HEQLZXTPSA-N
XLogP1.83
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70577517
(2S,5R,6S)-6-[hydroxy(phenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 70546315
(2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577973
(2S,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 70577663
(2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 56607440
3-oxo-2-pyridin-3-yl-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 80523694
(5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride
CID 70604618
1-[hydroxy(pyridin-3-yl)methyl]cyclooctane-1-carbonitrile
CID 80604094
sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride
CID 173433486
[(1S)-1-pyridin-3-ylethyl]cyanamide
CID 81405112
3-(1-methylcyclopentyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523719
[1-(dimethylamino)-4-methylcyclohexyl]-pyridin-3-ylmethanol
CID 79074201

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The IUPAC name of (2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (CID 70579973) is (2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.
What is the SMILES notation for (2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The canonical SMILES for (2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is CC1(C)S[C@@H]2N(C(=O)[C@]2(Br)[C@H](O)c2cccnc2)[C@H]1C#N.
What is the InChIKey of (2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The InChIKey is YEUFAXFKPXBWCR-HEQLZXTPSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c1-13(2)9(6-16)18-11(20)14(15,12(18)21-13)10(19)8-4-3-5-17-7-8/h3-5,7,9-10,12,19H,1-2H3/t9-,10+,12-,14+/m0/s1.
What are the key properties of (2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
(2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile has a molecular weight of 368.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is sourced from PubChem (CID 70579973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).