(4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate

C25H22N2O5 — CID 45104535

IUPAC(4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O5/c28-23(31-22-13-11-21(12-14-22)27(29)30)26-17-15-24(16-18-26)25(32-24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-18H2
InChIKeyXLSYJZPQBBHHPO-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.90
Rot. Bonds4

About (4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate

(4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 45104535) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID45104535
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O5/c28-23(31-22-13-11-21(12-14-22)27(29)30)26-17-15-24(16-18-26)25(32-24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-18H2
InChIKeyXLSYJZPQBBHHPO-UHFFFAOYSA-N
XLogP4.90
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Jzl-195
CID 46232606
4-Nitrophenyl 4-(Hydroxydiphenylmethyl)piperidine-1-carboxylate
CID 45104437
4-Nitrophenyl 4-Benzylpiperazine-1-carboxylate
CID 45104861
4-Nitrophenyl 4-(bis(4-fluorophenyl)methyl)piperazine-1-carboxylate
CID 25021166
4-Nitrophenyl 4-(hydroxybis(4-methoxyphenyl)methyl)piperidine-1-carboxylate
CID 25021168
Ethyl 4-[3-[4-(2-nitrophenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335389
Ethyl 4-[3-[4-(4-nitrophenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335412
4-Nitrophenyl 4-(3-(3-(Trifluoromethyl)phenoxy)benzyl)piperazine-1-carboxylate
CID 45103520
(4-Nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 45104537
4-Nitrophenyl 4-(Hydroxybis(3-methoxyphenyl)methyl)piperidine-1-carboxylate
CID 45104759
4-Nitrophenyl 4-(Hydroxybis(2-methoxyphenyl)methyl)piperidine-1-carboxylate
CID 45104760
4-Nitrophenyl 4-(Bis(4-chlorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 45104856

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of (4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate (CID 45104535) is (4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for (4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is XLSYJZPQBBHHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c28-23(31-22-13-11-21(12-14-22)27(29)30)26-17-15-24(16-18-26)25(32-24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-18H2.
What are the key properties of (4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
(4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2,2-diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 45104535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).