tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate

C21H24N4O5 — CID 177334742

IUPACtert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate
SMILESC#CCN1c2ccc([N+](=O)[O-])c(C#N)c2OCC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H24N4O5/c1-5-10-24-17-7-6-16(25(27)28)15(13-22)18(17)29-14-21(24)8-11-23(12-9-21)19(26)30-20(2,3)4/h1,6-7H,8-12,14H2,2-4H3
InChIKeyQLHGUYWCBVGMGV-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate

tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate (PubChem CID 177334742) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate
PubChem CID177334742
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Nametert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate
SMILESC#CCN1c2ccc([N+](=O)[O-])c(C#N)c2OCC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H24N4O5/c1-5-10-24-17-7-6-16(25(27)28)15(13-22)18(17)29-14-21(24)8-11-23(12-9-21)19(26)30-20(2,3)4/h1,6-7H,8-12,14H2,2-4H3
InChIKeyQLHGUYWCBVGMGV-UHFFFAOYSA-N
XLogP3.07
TPSA108.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169033421
tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate
CID 153426279
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394499
tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 176823957
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile
CID 68592413
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 4-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156902112
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate (CID 177334742) is tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate is C#CCN1c2ccc([N+](=O)[O-])c(C#N)c2OCC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate?
The InChIKey is QLHGUYWCBVGMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-5-10-24-17-7-6-16(25(27)28)15(13-22)18(17)29-14-21(24)8-11-23(12-9-21)19(26)30-20(2,3)4/h1,6-7H,8-12,14H2,2-4H3.
What are the key properties of tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate?
tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 177334742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).