tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H28N2O2 — CID 103944113

IUPACtert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CCCCNC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-5-6-7-10-18-13-11-14-8-9-15(12-13)19(14)16(20)21-17(2,3)4/h1,13-15,18H,6-12H2,2-4H3
InChIKeyZVFSJINLRAUKIA-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 103944113) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID103944113
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nametert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CCCCNC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-5-6-7-10-18-13-11-14-8-9-15(12-13)19(14)16(20)21-17(2,3)4/h1,13-15,18H,6-12H2,2-4H3
InChIKeyZVFSJINLRAUKIA-UHFFFAOYSA-N
XLogP2.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(hex-5-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944156
tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103992544
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114415307
tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938953
tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129370588
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 104857661
tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 46114360
tert-butyl 3-(ethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 82710466
tert-butyl 3-(2-ethoxypropylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944098
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 103944113) is tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is C#CCCCNC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZVFSJINLRAUKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-6-7-10-18-13-11-14-8-9-15(12-13)19(14)16(20)21-17(2,3)4/h1,13-15,18H,6-12H2,2-4H3.
What are the key properties of tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 103944113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).