(5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H16N2O9S — CID 18596554

IUPAC(5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(OCC[C@H]1C(=O)N2C(C(=O)O)=C(CO)S[C@H]12)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O9S/c20-7-12-13(16(22)23)18-14(21)11(15(18)29-12)5-6-27-17(24)28-8-9-1-3-10(4-2-9)19(25)26/h1-4,11,15,20H,5-8H2,(H,22,23)/t11-,15+/m0/s1
InChIKeyBWSZMDHEIGAGAQ-XHDPSFHLSA-N
MW424.39 g/mol
LogP1.46
Rot. Bonds8

About (5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18596554) has the molecular formula C17H16N2O9S and a molecular weight of 424.39 g/mol. Its IUPAC name is (5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID18596554
Molecular FormulaC17H16N2O9S
Molecular Weight424.39 g/mol
Exact Mass424.06
IUPAC Name(5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(OCC[C@H]1C(=O)N2C(C(=O)O)=C(CO)S[C@H]12)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O9S/c20-7-12-13(16(22)23)18-14(21)11(15(18)29-12)5-6-27-17(24)28-8-9-1-3-10(4-2-9)19(25)26/h1-4,11,15,20H,5-8H2,(H,22,23)/t11-,15+/m0/s1
InChIKeyBWSZMDHEIGAGAQ-XHDPSFHLSA-N
XLogP1.46
TPSA156.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

(5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154413793
(4-nitrophenyl)methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20545064
(5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70491164
3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid
CID 70436413
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601945
(5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88601240
(4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 173429165
(6S,7S)-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-3-propylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56617951
benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70507877
(4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525411
(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,7S)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15574661

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18596554) is (5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(OCC[C@H]1C(=O)N2C(C(=O)O)=C(CO)S[C@H]12)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BWSZMDHEIGAGAQ-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H16N2O9S/c20-7-12-13(16(22)23)18-14(21)11(15(18)29-12)5-6-27-17(24)28-8-9-1-3-10(4-2-9)19(25)26/h1-4,11,15,20H,5-8H2,(H,22,23)/t11-,15+/m0/s1.
What are the key properties of (5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 424.39 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(hydroxymethyl)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18596554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).