(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

C26H25N3O7 — CID 10838816

IUPAC(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C([C@@H]3ON=C(c4ccccc4)[C@@H]3C)C[C@H]12
InChIInChI=1S/C26H25N3O7/c1-14-22(17-6-4-3-5-7-17)27-36-24(14)19-12-20-21(15(2)30)25(31)28(20)23(19)26(32)35-13-16-8-10-18(11-9-16)29(33)34/h3-11,14-15,20-21,24,30H,12-13H2,1-2H3/t14-,15+,20+,21+,24+/m0/s1
InChIKeyFNEKZECQFYCQMF-JCNJSCNGSA-N
MW491.50 g/mol
LogP2.94
Rot. Bonds7

About (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

(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 (PubChem CID 10838816) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10838816
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C([C@@H]3ON=C(c4ccccc4)[C@@H]3C)C[C@H]12
InChIInChI=1S/C26H25N3O7/c1-14-22(17-6-4-3-5-7-17)27-36-24(14)19-12-20-21(15(2)30)25(31)28(20)23(19)26(32)35-13-16-8-10-18(11-9-16)29(33)34/h3-11,14-15,20-21,24,30H,12-13H2,1-2H3/t14-,15+,20+,21+,24+/m0/s1
InChIKeyFNEKZECQFYCQMF-JCNJSCNGSA-N
XLogP2.94
TPSA131.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.94
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]-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
(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
(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 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
(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 (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
(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
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821
(4-nitrophenyl)methyl (4R,5S,6S)-3-benzylsulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11532870
(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]-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C([C@@H]3ON=C(c4ccccc4)[C@@H]3C)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is FNEKZECQFYCQMF-JCNJSCNGSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-14-22(17-6-4-3-5-7-17)27-36-24(14)19-12-20-21(15(2)30)25(31)28(20)23(19)26(32)35-13-16-8-10-18(11-9-16)29(33)34/h3-11,14-15,20-21,24,30H,12-13H2,1-2H3/t14-,15+,20+,21+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.50 g/mol, XLogP of 2.94, 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]-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 is sourced from PubChem (CID 10838816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).