tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol

C36H71N5O7 — CID 159506455

IUPACtert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CO2.CCN(CC)CC1(O)CCN(C(=O)OC(C)(C)C)CC1.CCN(CC)CC1(O)CCNCC1
InChIInChI=1S/C15H30N2O3.C11H19NO3.C10H22N2O/c1-6-16(7-2)12-15(19)8-10-17(11-9-15)13(18)20-14(3,4)5;1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11;1-3-12(4-2)9-10(13)5-7-11-8-6-10/h19H,6-12H2,1-5H3;4-8H2,1-3H3;11,13H,3-9H2,1-2H3
InChIKeyMAAZHAVCMBJIFX-UHFFFAOYSA-N
MW685.99 g/mol
LogP4.32
Rot. Bonds8

About tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol

tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol (PubChem CID 159506455) has the molecular formula C36H71N5O7 and a molecular weight of 685.99 g/mol. Its IUPAC name is tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol.

Molecular Properties

Compound Nametert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol
PubChem CID159506455
Molecular FormulaC36H71N5O7
Molecular Weight685.99 g/mol
Exact Mass685.54
IUPAC Nametert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CO2.CCN(CC)CC1(O)CCN(C(=O)OC(C)(C)C)CC1.CCN(CC)CC1(O)CCNCC1
InChIInChI=1S/C15H30N2O3.C11H19NO3.C10H22N2O/c1-6-16(7-2)12-15(19)8-10-17(11-9-15)13(18)20-14(3,4)5;1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11;1-3-12(4-2)9-10(13)5-7-11-8-6-10/h19H,6-12H2,1-5H3;4-8H2,1-3H3;11,13H,3-9H2,1-2H3
InChIKeyMAAZHAVCMBJIFX-UHFFFAOYSA-N
XLogP4.32
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.99
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol?
The IUPAC name of tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol (CID 159506455) is tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol.
What is the SMILES notation for tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol?
The canonical SMILES for tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol is CC(C)(C)OC(=O)N1CCC2(CC1)CO2.CCN(CC)CC1(O)CCN(C(=O)OC(C)(C)C)CC1.CCN(CC)CC1(O)CCNCC1.
What is the InChIKey of tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol?
The InChIKey is MAAZHAVCMBJIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3.C11H19NO3.C10H22N2O/c1-6-16(7-2)12-15(19)8-10-17(11-9-15)13(18)20-14(3,4)5;1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11;1-3-12(4-2)9-10(13)5-7-11-8-6-10/h19H,6-12H2,1-5H3;4-8H2,1-3H3;11,13H,3-9H2,1-2H3.
What are the key properties of tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol?
tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol has a molecular weight of 685.99 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-(diethylaminomethyl)piperidin-4-ol is sourced from PubChem (CID 159506455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).