(7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

C13H20ClN5O4S — CID 174689150

IUPAC(7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
SMILESCCON1N(C)C=CC1(N)C1=C(C(=O)O)N2C(=O)[C@@H](N)C2SC1.Cl
InChIInChI=1S/C13H19N5O4S.ClH/c1-3-22-18-13(15,4-5-16(18)2)7-6-23-11-8(14)10(19)17(11)9(7)12(20)21;/h4-5,8,11H,3,6,14-15H2,1-2H3,(H,20,21);1H/t8-,11?,13?;/m1./s1
InChIKeyRKOMBWWLBCXHFA-NHHJHDRFSA-N
MW377.85 g/mol
LogP-0.73
Rot. Bonds4

About (7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

(7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (PubChem CID 174689150) has the molecular formula C13H20ClN5O4S and a molecular weight of 377.85 g/mol. Its IUPAC name is (7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
PubChem CID174689150
Molecular FormulaC13H20ClN5O4S
Molecular Weight377.85 g/mol
Exact Mass377.09
IUPAC Name(7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
SMILESCCON1N(C)C=CC1(N)C1=C(C(=O)O)N2C(=O)[C@@H](N)C2SC1.Cl
InChIInChI=1S/C13H19N5O4S.ClH/c1-3-22-18-13(15,4-5-16(18)2)7-6-23-11-8(14)10(19)17(11)9(7)12(20)21;/h4-5,8,11H,3,6,14-15H2,1-2H3,(H,20,21);1H/t8-,11?,13?;/m1./s1
InChIKeyRKOMBWWLBCXHFA-NHHJHDRFSA-N
XLogP-0.73
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18654279
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12878820
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6R,7R)-7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70605941
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830

Frequently Asked Questions

What is the IUPAC name of (7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of (7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (CID 174689150) is (7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for (7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is CCON1N(C)C=CC1(N)C1=C(C(=O)O)N2C(=O)[C@@H](N)C2SC1.Cl.
What is the InChIKey of (7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The InChIKey is RKOMBWWLBCXHFA-NHHJHDRFSA-N. The full InChI is InChI=1S/C13H19N5O4S.ClH/c1-3-22-18-13(15,4-5-16(18)2)7-6-23-11-8(14)10(19)17(11)9(7)12(20)21;/h4-5,8,11H,3,6,14-15H2,1-2H3,(H,20,21);1H/t8-,11?,13?;/m1./s1.
What are the key properties of (7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
(7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride has a molecular weight of 377.85 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 174689150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).