(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C14H14ClN3O5S — CID 70362168

IUPAC(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCl.NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@@H]12
InChIInChI=1S/C14H13N3O5S.ClH/c15-11-12(18)16-10(5-6-23-13(11)16)14(19)22-7-8-1-3-9(4-2-8)17(20)21;/h1-5,11,13H,6-7,15H2;1H/t11?,13-;/m0./s1
InChIKeyQCUWDJVZLFMUIZ-IYWIJXFJSA-N
MW371.80 g/mol
LogP1.19
Rot. Bonds4

About (4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 70362168) has the molecular formula C14H14ClN3O5S and a molecular weight of 371.80 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
PubChem CID70362168
Molecular FormulaC14H14ClN3O5S
Molecular Weight371.80 g/mol
Exact Mass371.03
IUPAC Name(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCl.NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@@H]12
InChIInChI=1S/C14H13N3O5S.ClH/c15-11-12(18)16-10(5-6-23-13(11)16)14(19)22-7-8-1-3-9(4-2-8)17(20)21;/h1-5,11,13H,6-7,15H2;1H/t11?,13-;/m0./s1
InChIKeyQCUWDJVZLFMUIZ-IYWIJXFJSA-N
XLogP1.19
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 22789276
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
(4-nitrophenyl)methyl (6R,7S)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15574661
(4-nitrophenyl)methyl (6R)-7-amino-3-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70559261
(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13038744
(4-nitrophenyl)methyl (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88676723
(4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11280588
(4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22828889
(4-nitrophenyl)methyl (6R)-7-amino-8-oxo-3-thiomorpholin-4-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632322
(4-nitrophenyl)methyl (6R)-7-amino-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88729380
(4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23324181
(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13138054

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The IUPAC name of (4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 70362168) is (4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.
What is the SMILES notation for (4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The canonical SMILES for (4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is Cl.NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The InChIKey is QCUWDJVZLFMUIZ-IYWIJXFJSA-N. The full InChI is InChI=1S/C14H13N3O5S.ClH/c15-11-12(18)16-10(5-6-23-13(11)16)14(19)22-7-8-1-3-9(4-2-8)17(20)21;/h1-5,11,13H,6-7,15H2;1H/t11?,13-;/m0./s1.
What are the key properties of (4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 371.80 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 70362168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).