(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride

C9H15ClN2O4S — CID 67768665

IUPAC(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
SMILESCOCC1(C(=O)O)CS[C@@H]2[C@H](N)C(=O)N2C1.Cl
InChIInChI=1S/C9H14N2O4S.ClH/c1-15-3-9(8(13)14)2-11-6(12)5(10)7(11)16-4-9;/h5,7H,2-4,10H2,1H3,(H,13,14);1H/t5-,7-,9?;/m1./s1
InChIKeyBKYAKSDAVBQMRG-LRXAYUDXSA-N
MW282.75 g/mol
LogP-0.63
Rot. Bonds3

About (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride (PubChem CID 67768665) has the molecular formula C9H15ClN2O4S and a molecular weight of 282.75 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
PubChem CID67768665
Molecular FormulaC9H15ClN2O4S
Molecular Weight282.75 g/mol
Exact Mass282.04
IUPAC Name(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
SMILESCOCC1(C(=O)O)CS[C@@H]2[C@H](N)C(=O)N2C1.Cl
InChIInChI=1S/C9H14N2O4S.ClH/c1-15-3-9(8(13)14)2-11-6(12)5(10)7(11)16-4-9;/h5,7H,2-4,10H2,1H3,(H,13,14);1H/t5-,7-,9?;/m1./s1
InChIKeyBKYAKSDAVBQMRG-LRXAYUDXSA-N
XLogP-0.63
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70357820
(6R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67709719
(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70371165
(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88732197
(6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88715964
(6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 70362259
(6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67887573
(6R)-7-amino-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70530304
(6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173423105
(6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70613650
(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70503507
(6R)-7-amino-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70584347

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?
The IUPAC name of (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride (CID 67768665) is (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?
The canonical SMILES for (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride is COCC1(C(=O)O)CS[C@@H]2[C@H](N)C(=O)N2C1.Cl.
What is the InChIKey of (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?
The InChIKey is BKYAKSDAVBQMRG-LRXAYUDXSA-N. The full InChI is InChI=1S/C9H14N2O4S.ClH/c1-15-3-9(8(13)14)2-11-6(12)5(10)7(11)16-4-9;/h5,7H,2-4,10H2,1H3,(H,13,14);1H/t5-,7-,9?;/m1./s1.
What are the key properties of (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride has a molecular weight of 282.75 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67768665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).