(4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H15F3N2O6 — CID 100954234

IUPAC(4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](c2ccc(C(F)(F)F)cc2)O[C@@H]2CC(=O)N21
InChIInChI=1S/C20H15F3N2O6/c21-20(22,23)13-5-3-12(4-6-13)18-17(24-15(26)9-16(24)31-18)19(27)30-10-11-1-7-14(8-2-11)25(28)29/h1-8,16-18H,9-10H2/t16-,17-,18-/m1/s1
InChIKeyPOZJRFBFEBOXLP-KZNAEPCWSA-N
MW436.34 g/mol
LogP3.36
Rot. Bonds5

About (4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 100954234) has the molecular formula C20H15F3N2O6 and a molecular weight of 436.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID100954234
Molecular FormulaC20H15F3N2O6
Molecular Weight436.34 g/mol
Exact Mass436.09
IUPAC Name(4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](c2ccc(C(F)(F)F)cc2)O[C@@H]2CC(=O)N21
InChIInChI=1S/C20H15F3N2O6/c21-20(22,23)13-5-3-12(4-6-13)18-17(24-15(26)9-16(24)31-18)19(27)30-10-11-1-7-14(8-2-11)25(28)29/h1-8,16-18H,9-10H2/t16-,17-,18-/m1/s1
InChIKeyPOZJRFBFEBOXLP-KZNAEPCWSA-N
XLogP3.36
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2R,3S,5R)-3-(4-chlorophenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100954233
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 123713336
(4-nitrophenyl)methyl 7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 71440463
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139039887
(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525010
2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 97318167
(4-nitrophenyl)methyl 3-[2-(dimethylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525386
(4-nitrophenyl)methyl 3-(2-acetyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70526131
(4-nitrophenyl)methyl (2S,3R,5S)-3-methyl-4,4,7-trioxo-3-(thiocyanatomethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629525
(4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10790235

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 100954234) is (4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](c2ccc(C(F)(F)F)cc2)O[C@@H]2CC(=O)N21.
What is the InChIKey of (4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is POZJRFBFEBOXLP-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H15F3N2O6/c21-20(22,23)13-5-3-12(4-6-13)18-17(24-15(26)9-16(24)31-18)19(27)30-10-11-1-7-14(8-2-11)25(28)29/h1-8,16-18H,9-10H2/t16-,17-,18-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 436.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 100954234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).