tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride

C21H41ClN4O2 — CID 160978622

IUPACtert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride
SMILESCCN1CC2(CC(N)C2)C1.CCN1CC2(CC(NC(=O)OC(C)(C)C)C2)C1.Cl
InChIInChI=1S/C13H24N2O2.C8H16N2.ClH/c1-5-15-8-13(9-15)6-10(7-13)14-11(16)17-12(2,3)4;1-2-10-5-8(6-10)3-7(9)4-8;/h10H,5-9H2,1-4H3,(H,14,16);7H,2-6,9H2,1H3;1H
InChIKeyMPLIHSYTMKGFMN-UHFFFAOYSA-N
MW417.04 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride

tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride (PubChem CID 160978622) has the molecular formula C21H41ClN4O2 and a molecular weight of 417.04 g/mol. Its IUPAC name is tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride
PubChem CID160978622
Molecular FormulaC21H41ClN4O2
Molecular Weight417.04 g/mol
Exact Mass416.29
IUPAC Nametert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride
SMILESCCN1CC2(CC(N)C2)C1.CCN1CC2(CC(NC(=O)OC(C)(C)C)C2)C1.Cl
InChIInChI=1S/C13H24N2O2.C8H16N2.ClH/c1-5-15-8-13(9-15)6-10(7-13)14-11(16)17-12(2,3)4;1-2-10-5-8(6-10)3-7(9)4-8;/h10H,5-9H2,1-4H3,(H,14,16);7H,2-6,9H2,1H3;1H
InChIKeyMPLIHSYTMKGFMN-UHFFFAOYSA-N
XLogP2.85
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.04
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(6-aminospiro[3.3]heptan-2-yl)carbamate;hydrochloride
CID 146082168
6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride
CID 157204517
tert-butyl N-(2-aminospiro[3.5]nonan-7-yl)carbamate;hydrochloride
CID 155895653
tert-butyl N-(2-aminospiro[3.5]nonan-8-yl)carbamate;hydrochloride
CID 155894270
tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate;hydrochloride
CID 86767491
tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate
CID 175906696
tert-butyl N-spiro[3.3]heptan-2-ylcarbamate
CID 129317691
bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid
CID 91663877
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
tert-butyl N-(2-oxospiro[3.3]heptan-6-yl)carbamate
CID 39872257
tert-butyl N-[(7S)-5-azaspiro[2.5]octan-7-yl]carbamate
CID 71206020

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride?
The IUPAC name of tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride (CID 160978622) is tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride?
The canonical SMILES for tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride is CCN1CC2(CC(N)C2)C1.CCN1CC2(CC(NC(=O)OC(C)(C)C)C2)C1.Cl.
What is the InChIKey of tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride?
The InChIKey is MPLIHSYTMKGFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2.C8H16N2.ClH/c1-5-15-8-13(9-15)6-10(7-13)14-11(16)17-12(2,3)4;1-2-10-5-8(6-10)3-7(9)4-8;/h10H,5-9H2,1-4H3,(H,14,16);7H,2-6,9H2,1H3;1H.
What are the key properties of tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride?
tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride has a molecular weight of 417.04 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride is sourced from PubChem (CID 160978622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).