tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H52N4O4 — CID 164959524

IUPACtert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(N)C2.CCN(CC)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O2.C12H22N2O2/c1-6-17(7-2)14-10-12-8-9-13(11-14)18(12)15(19)20-16(3,4)5;1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9/h12-14H,6-11H2,1-5H3;8-10H,4-7,13H2,1-3H3
InChIKeyBQGMQPNLKPJSKG-UHFFFAOYSA-N
MW508.75 g/mol
LogP5.13
Rot. Bonds3

About tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164959524) has the molecular formula C28H52N4O4 and a molecular weight of 508.75 g/mol. Its IUPAC name is tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID164959524
Molecular FormulaC28H52N4O4
Molecular Weight508.75 g/mol
Exact Mass508.40
IUPAC Nametert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(N)C2.CCN(CC)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O2.C12H22N2O2/c1-6-17(7-2)14-10-12-8-9-13(11-14)18(12)15(19)20-16(3,4)5;1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9/h12-14H,6-11H2,1-5H3;8-10H,4-7,13H2,1-3H3
InChIKeyBQGMQPNLKPJSKG-UHFFFAOYSA-N
XLogP5.13
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 164959524) is tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(N)C2.CCN(CC)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BQGMQPNLKPJSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.C12H22N2O2/c1-6-17(7-2)14-10-12-8-9-13(11-14)18(12)15(19)20-16(3,4)5;1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9/h12-14H,6-11H2,1-5H3;8-10H,4-7,13H2,1-3H3.
What are the key properties of tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 508.75 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(diethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164959524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).