(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H17BrN4O9S — CID 86591431

IUPAC(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OC(c1cc2n(n1)CCOC2=O)C1(Br)C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]21
InChIInChI=1S/C22H17BrN4O9S/c1-11(28)36-17(14-8-15-18(29)34-7-6-25(15)24-14)22(23)20(31)26-16(10-37-21(22)26)19(30)35-9-12-2-4-13(5-3-12)27(32)33/h2-5,8,10,17,21H,6-7,9H2,1H3/t17?,21-,22?/m1/s1
InChIKeyFODPPWQYZITQNA-PDRFFQIWSA-N
MW593.37 g/mol
LogP2.20
Rot. Bonds7

About (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 86591431) has the molecular formula C22H17BrN4O9S and a molecular weight of 593.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID86591431
Molecular FormulaC22H17BrN4O9S
Molecular Weight593.37 g/mol
Exact Mass591.99
IUPAC Name(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OC(c1cc2n(n1)CCOC2=O)C1(Br)C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]21
InChIInChI=1S/C22H17BrN4O9S/c1-11(28)36-17(14-8-15-18(29)34-7-6-25(15)24-14)22(23)20(31)26-16(10-37-21(22)26)19(30)35-9-12-2-4-13(5-3-12)27(32)33/h2-5,8,10,17,21H,6-7,9H2,1H3/t17?,21-,22?/m1/s1
InChIKeyFODPPWQYZITQNA-PDRFFQIWSA-N
XLogP2.20
TPSA160.17 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (5S,6S)-6-[acetyloxy(5,6-dihydro-4H-cyclopenta[b]furan-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 68688606
(4-nitrophenyl)methyl (5S,6S)-6-[acetyloxy-(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 68688925
(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58521574
(4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22869896
(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 6-[acetyloxy(3,4-dihydro-2H-pyran-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159265537
(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(5,6-dimethyl-1,2,4-triazin-3-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70485283
(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70362168
(5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-3-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 66766982
(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151037664
(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 (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827786

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 86591431) is (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)OC(c1cc2n(n1)CCOC2=O)C1(Br)C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]21.
What is the InChIKey of (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is FODPPWQYZITQNA-PDRFFQIWSA-N. The full InChI is InChI=1S/C22H17BrN4O9S/c1-11(28)36-17(14-8-15-18(29)34-7-6-25(15)24-14)22(23)20(31)26-16(10-37-21(22)26)19(30)35-9-12-2-4-13(5-3-12)27(32)33/h2-5,8,10,17,21H,6-7,9H2,1H3/t17?,21-,22?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 593.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 86591431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).