tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

C18H25N3O6 — CID 178015628

IUPACtert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1N1CC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C18H25N3O6/c1-17(2,3)27-16(22)20-10-18(11-20)8-19(9-18)12-6-15(26-5)13(21(23)24)7-14(12)25-4/h6-7H,8-11H2,1-5H3
InChIKeyUFOANRPVFXZPJI-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 178015628) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID178015628
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nametert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1N1CC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C18H25N3O6/c1-17(2,3)27-16(22)20-10-18(11-20)8-19(9-18)12-6-15(26-5)13(21(23)24)7-14(12)25-4/h6-7H,8-11H2,1-5H3
InChIKeyUFOANRPVFXZPJI-UHFFFAOYSA-N
XLogP2.67
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.67
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'}

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Related Compounds

tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate
CID 141372206
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596667
tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate
CID 100668584
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 178015628) is tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is COc1cc([N+](=O)[O-])c(OC)cc1N1CC2(CN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is UFOANRPVFXZPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-17(2,3)27-16(22)20-10-18(11-20)8-19(9-18)12-6-15(26-5)13(21(23)24)7-14(12)25-4/h6-7H,8-11H2,1-5H3.
What are the key properties of tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 178015628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).