(4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H21N3O8 — CID 122231594

IUPAC(4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2[C@@H]1CC(=O)[C@@]2(ONc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O8/c1-13(26)19-17-11-18(27)22(24(17)20(19)28,33-23-15-5-3-2-4-6-15)21(29)32-12-14-7-9-16(10-8-14)25(30)31/h2-10,13,17,19,23,26H,11-12H2,1H3/t13-,17-,19-,22-/m1/s1
InChIKeyQOSBWDJCSRYNQR-RUERPSORSA-N
MW455.42 g/mol
LogP1.56
Rot. Bonds8

About (4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 122231594) has the molecular formula C22H21N3O8 and a molecular weight of 455.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID122231594
Molecular FormulaC22H21N3O8
Molecular Weight455.42 g/mol
Exact Mass455.13
IUPAC Name(4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2[C@@H]1CC(=O)[C@@]2(ONc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O8/c1-13(26)19-17-11-18(27)22(24(17)20(19)28,33-23-15-5-3-2-4-6-15)21(29)32-12-14-7-9-16(10-8-14)25(30)31/h2-10,13,17,19,23,26H,11-12H2,1H3/t13-,17-,19-,22-/m1/s1
InChIKeyQOSBWDJCSRYNQR-RUERPSORSA-N
XLogP1.56
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 122231598
(4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 72735096
(4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102364019
(4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate
CID 102364025
(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
(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 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548365
(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 (1R,5S,6R)-3-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate
CID 102364023
(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-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14394982
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 122231594) is (4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2[C@@H]1CC(=O)[C@@]2(ONc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QOSBWDJCSRYNQR-RUERPSORSA-N. The full InChI is InChI=1S/C22H21N3O8/c1-13(26)19-17-11-18(27)22(24(17)20(19)28,33-23-15-5-3-2-4-6-15)21(29)32-12-14-7-9-16(10-8-14)25(30)31/h2-10,13,17,19,23,26H,11-12H2,1H3/t13-,17-,19-,22-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 455.42 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 122231594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).