(1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one

C18H16N2O4 — CID 11045565

IUPAC(1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one
SMILESO=C1N(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)[C@@]12CCCO2
InChIInChI=1S/C18H16N2O4/c21-17-18(11-4-12-24-18)16(13-5-2-1-3-6-13)19(17)14-7-9-15(10-8-14)20(22)23/h1-3,5-10,16H,4,11-12H2/t16-,18+/m1/s1
InChIKeyTYRNTGUUHAJCGX-AEFFLSMTSA-N
MW324.34 g/mol
LogP3.23
Rot. Bonds3

About (1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one

(1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one (PubChem CID 11045565) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one.

Molecular Properties

Compound Name(1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one
PubChem CID11045565
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one
SMILESO=C1N(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)[C@@]12CCCO2
InChIInChI=1S/C18H16N2O4/c21-17-18(11-4-12-24-18)16(13-5-2-1-3-6-13)19(17)14-7-9-15(10-8-14)20(22)23/h1-3,5-10,16H,4,11-12H2/t16-,18+/m1/s1
InChIKeyTYRNTGUUHAJCGX-AEFFLSMTSA-N
XLogP3.23
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1R,4R)-2-methyl-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one
CID 101180553
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CID 13117641
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
CID 15159107
cyclohexane;ethene;nitrobenzene
CID 174971101
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
5-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3418660
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 101438201
4-methyl-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 86166226

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one?
The IUPAC name of (1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one (CID 11045565) is (1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one.
What is the SMILES notation for (1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one?
The canonical SMILES for (1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one is O=C1N(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)[C@@]12CCCO2.
What is the InChIKey of (1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one?
The InChIKey is TYRNTGUUHAJCGX-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-17-18(11-4-12-24-18)16(13-5-2-1-3-6-13)19(17)14-7-9-15(10-8-14)20(22)23/h1-3,5-10,16H,4,11-12H2/t16-,18+/m1/s1.
What are the key properties of (1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one?
(1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one has a molecular weight of 324.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one is sourced from PubChem (CID 11045565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).