(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H23N3O7 — CID 10672269

IUPAC(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C([C@H]3CC(c4ccccc4)=NO3)C[C@H]12
InChIInChI=1S/C25H23N3O7/c1-14(29)22-20-11-18(21-12-19(26-35-21)16-5-3-2-4-6-16)23(27(20)24(22)30)25(31)34-13-15-7-9-17(10-8-15)28(32)33/h2-10,14,20-22,29H,11-13H2,1H3/t14-,20-,21-,22-/m1/s1
InChIKeyGGUOYBZQDGKHHQ-ISQWPPNESA-N
MW477.47 g/mol
LogP2.70
Rot. Bonds7

About (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10672269) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10672269
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C([C@H]3CC(c4ccccc4)=NO3)C[C@H]12
InChIInChI=1S/C25H23N3O7/c1-14(29)22-20-11-18(21-12-19(26-35-21)16-5-3-2-4-6-16)23(27(20)24(22)30)25(31)34-13-15-7-9-17(10-8-15)28(32)33/h2-10,14,20-22,29H,11-13H2,1H3/t14-,20-,21-,22-/m1/s1
InChIKeyGGUOYBZQDGKHHQ-ISQWPPNESA-N
XLogP2.70
TPSA131.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4S,5R)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10838816
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10840552
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10521246
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548365
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methyl-1-phenylpyrazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10696349
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452427
sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 158057763
(4-nitrophenyl)methyl (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12849729
(4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70299736

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10672269) is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C([C@H]3CC(c4ccccc4)=NO3)C[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GGUOYBZQDGKHHQ-ISQWPPNESA-N. The full InChI is InChI=1S/C25H23N3O7/c1-14(29)22-20-11-18(21-12-19(26-35-21)16-5-3-2-4-6-16)23(27(20)24(22)30)25(31)34-13-15-7-9-17(10-8-15)28(32)33/h2-10,14,20-22,29H,11-13H2,1H3/t14-,20-,21-,22-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 477.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10672269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).