tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate

C19H28N4O4 — CID 153426279

IUPACtert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(Nc3cc(CN)ccc3[N+](=O)[O-])C2)C1
InChIInChI=1S/C19H28N4O4/c1-18(2,3)27-17(24)22-7-6-19(12-22)9-14(10-19)21-15-8-13(11-20)4-5-16(15)23(25)26/h4-5,8,14,21H,6-7,9-12,20H2,1-3H3
InChIKeyZQZRCLKNJYRUDX-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 153426279) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID153426279
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Nametert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(Nc3cc(CN)ccc3[N+](=O)[O-])C2)C1
InChIInChI=1S/C19H28N4O4/c1-18(2,3)27-17(24)22-7-6-19(12-22)9-14(10-19)21-15-8-13(11-20)4-5-16(15)23(25)26/h4-5,8,14,21H,6-7,9-12,20H2,1-3H3
InChIKeyZQZRCLKNJYRUDX-UHFFFAOYSA-N
XLogP3.26
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
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'}

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Related Compounds

tert-butyl 2-(2-amino-5-ethylanilino)-6-azaspiro[3.4]octane-6-carboxylate
CID 159868341
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
tert-butyl carbamate;N-cyclohexyl-5-ethyl-2-nitroaniline
CID 155719614
tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212
tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169033421
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate
CID 134129306
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate (CID 153426279) is tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(Nc3cc(CN)ccc3[N+](=O)[O-])C2)C1.
What is the InChIKey of tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is ZQZRCLKNJYRUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-18(2,3)27-17(24)22-7-6-19(12-22)9-14(10-19)21-15-8-13(11-20)4-5-16(15)23(25)26/h4-5,8,14,21H,6-7,9-12,20H2,1-3H3.
What are the key properties of tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 153426279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).