tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H26N2O2 — CID 114415307

IUPACtert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CC(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-6-11(2)17-12-9-13-7-8-14(10-12)18(13)15(19)20-16(3,4)5/h1,11-14,17H,7-10H2,2-5H3
InChIKeyGEUGRKMOKSZSTA-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 114415307) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID114415307
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nametert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CC(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-6-11(2)17-12-9-13-7-8-14(10-12)18(13)15(19)20-16(3,4)5/h1,11-14,17H,7-10H2,2-5H3
InChIKeyGEUGRKMOKSZSTA-UHFFFAOYSA-N
XLogP2.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl 3-[1-(oxolan-3-yl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103786394
tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944113
tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113263414
tert-butyl 3-(hex-5-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944156
tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129370588
tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103949239
tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938953
tert-butyl 3-(piperidin-1-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103881761
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 3-(ethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 82710466

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 114415307) is tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is C#CC(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GEUGRKMOKSZSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-6-11(2)17-12-9-13-7-8-14(10-12)18(13)15(19)20-16(3,4)5/h1,11-14,17H,7-10H2,2-5H3.
What are the key properties of tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 278.40 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 114415307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).