tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride

C15H29ClN2O3 — CID 170913864

IUPACtert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC2(CCOC(CN)C2)CC1.Cl
InChIInChI=1S/C15H28N2O3.ClH/c1-14(2,3)20-13(18)17-7-4-15(5-8-17)6-9-19-12(10-15)11-16;/h12H,4-11,16H2,1-3H3;1H
InChIKeyLDBHKQFNBQOFEX-UHFFFAOYSA-N
MW320.86 g/mol
LogP2.56
Rot. Bonds1

About tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride

tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride (PubChem CID 170913864) has the molecular formula C15H29ClN2O3 and a molecular weight of 320.86 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride
PubChem CID170913864
Molecular FormulaC15H29ClN2O3
Molecular Weight320.86 g/mol
Exact Mass320.19
IUPAC Nametert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC2(CCOC(CN)C2)CC1.Cl
InChIInChI=1S/C15H28N2O3.ClH/c1-14(2,3)20-13(18)17-7-4-15(5-8-17)6-9-19-12(10-15)11-16;/h12H,4-11,16H2,1-3H3;1H
InChIKeyLDBHKQFNBQOFEX-UHFFFAOYSA-N
XLogP2.56
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(aminomethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 56962135
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl 2-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate;hydrochloride
CID 86280112
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537
tert-butyl 2-(2-aminoethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155438113
tert-butyl 2-(aminomethyl)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 121229920
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 3-morpholin-4-yl-8-azaspiro[4.5]decane-8-carboxylate
CID 169144108
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride (CID 170913864) is tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC2(CCOC(CN)C2)CC1.Cl.
What is the InChIKey of tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride?
The InChIKey is LDBHKQFNBQOFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3.ClH/c1-14(2,3)20-13(18)17-7-4-15(5-8-17)6-9-19-12(10-15)11-16;/h12H,4-11,16H2,1-3H3;1H.
What are the key properties of tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride?
tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride has a molecular weight of 320.86 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-3-oxa-9-azaspiro[5.5]undecane-9-carboxylate;hydrochloride is sourced from PubChem (CID 170913864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).