(5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride

C8H12ClN3OS — CID 70604618

IUPAC(5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride
SMILESCC1(C)S[C@@H]2C(N)C(=O)N2C1C#N.Cl
InChIInChI=1S/C8H11N3OS.ClH/c1-8(2)4(3-9)11-6(12)5(10)7(11)13-8;/h4-5,7H,10H2,1-2H3;1H/t4?,5?,7-;/m1./s1
InChIKeyVZMGEOFTDWVIRQ-UIKGPACHSA-N
MW233.72 g/mol
LogP0.32
Rot. Bonds

About (5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride

(5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride (PubChem CID 70604618) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is (5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride
PubChem CID70604618
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name(5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride
SMILESCC1(C)S[C@@H]2C(N)C(=O)N2C1C#N.Cl
InChIInChI=1S/C8H11N3OS.ClH/c1-8(2)4(3-9)11-6(12)5(10)7(11)13-8;/h4-5,7H,10H2,1-2H3;1H/t4?,5?,7-;/m1./s1
InChIKeyVZMGEOFTDWVIRQ-UIKGPACHSA-N
XLogP0.32
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride with MolForge

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Related Compounds

(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 54167677
(2S,5R,6S)-6-[hydroxy(phenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 70546315
azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride
CID 25177356
(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
(2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 70577130
sodium;4-[[(2S,5R,6S)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride
CID 173433463
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
1-propan-2-yloxycarbonyloxyethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70569162
(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,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
(5R)-6-amino-3-methoxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67928610
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330

Frequently Asked Questions

What is the IUPAC name of (5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride?
The IUPAC name of (5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride (CID 70604618) is (5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride.
What is the SMILES notation for (5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride?
The canonical SMILES for (5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride is CC1(C)S[C@@H]2C(N)C(=O)N2C1C#N.Cl.
What is the InChIKey of (5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride?
The InChIKey is VZMGEOFTDWVIRQ-UIKGPACHSA-N. The full InChI is InChI=1S/C8H11N3OS.ClH/c1-8(2)4(3-9)11-6(12)5(10)7(11)13-8;/h4-5,7H,10H2,1-2H3;1H/t4?,5?,7-;/m1./s1.
What are the key properties of (5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride?
(5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride has a molecular weight of 233.72 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride is sourced from PubChem (CID 70604618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).