tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate

C23H37N3O3 — CID 167273532

IUPACtert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate
SMILESCCc1cc(N)c(OC)cc1N1CCC2(CC1)CC(N(C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H37N3O3/c1-7-16-12-18(24)20(28-6)13-19(16)26-10-8-23(9-11-26)14-17(15-23)25(5)21(27)29-22(2,3)4/h12-13,17H,7-11,14-15,24H2,1-6H3
InChIKeyQGDVLGHVLYJBLH-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate

tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate (PubChem CID 167273532) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate
PubChem CID167273532
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nametert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate
SMILESCCc1cc(N)c(OC)cc1N1CCC2(CC1)CC(N(C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H37N3O3/c1-7-16-12-18(24)20(28-6)13-19(16)26-10-8-23(9-11-26)14-17(15-23)25(5)21(27)29-22(2,3)4/h12-13,17H,7-11,14-15,24H2,1-6H3
InChIKeyQGDVLGHVLYJBLH-UHFFFAOYSA-N
XLogP4.46
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate (CID 167273532) is tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate is CCc1cc(N)c(OC)cc1N1CCC2(CC1)CC(N(C)C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate?
The InChIKey is QGDVLGHVLYJBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-7-16-12-18(24)20(28-6)13-19(16)26-10-8-23(9-11-26)14-17(15-23)25(5)21(27)29-22(2,3)4/h12-13,17H,7-11,14-15,24H2,1-6H3.
What are the key properties of tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate?
tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate has a molecular weight of 403.57 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 167273532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).