N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide

C10H14N2O — CID 130787794

IUPACN-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide
SMILESC#CCCNC(=O)C1C2CNC1C2
InChIInChI=1S/C10H14N2O/c1-2-3-4-11-10(13)9-7-5-8(9)12-6-7/h1,7-9,12H,3-6H2,(H,11,13)
InChIKeyTWOQKIBSTXFNJJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.27
Rot. Bonds3

About N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide

N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide (PubChem CID 130787794) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide.

Molecular Properties

Compound NameN-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide
PubChem CID130787794
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC NameN-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide
SMILESC#CCCNC(=O)C1C2CNC1C2
InChIInChI=1S/C10H14N2O/c1-2-3-4-11-10(13)9-7-5-8(9)12-6-7/h1,7-9,12H,3-6H2,(H,11,13)
InChIKeyTWOQKIBSTXFNJJ-UHFFFAOYSA-N
XLogP-0.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-pent-1-yn-3-yl-2-azabicyclo[2.1.1]hexane-5-carboxamide
CID 130787810
1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one
CID 130787831
3-amino-N-hex-5-ynylbicyclo[2.2.1]heptane-2-carboxamide
CID 114158982
1,3-bis(but-3-ynyl)urea
CID 21388713
tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168945
(2R,5S)-5-(but-3-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945299
N-pent-4-ynyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106221910
ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 167717775
amino 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168799
N-hex-5-ynylcyclopropanecarboxamide
CID 103758008
N-(1,3-thiazol-2-yl)-2-azabicyclo[2.1.1]hexane-5-carboxamide
CID 130826214
N-hex-5-ynylpyrrolidine-3-carboxamide
CID 106213094

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide?
The IUPAC name of N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide (CID 130787794) is N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide.
What is the SMILES notation for N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide?
The canonical SMILES for N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide is C#CCCNC(=O)C1C2CNC1C2.
What is the InChIKey of N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide?
The InChIKey is TWOQKIBSTXFNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-2-3-4-11-10(13)9-7-5-8(9)12-6-7/h1,7-9,12H,3-6H2,(H,11,13).
What are the key properties of N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide?
N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide has a molecular weight of 178.23 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2-azabicyclo[2.1.1]hexane-5-carboxamide is sourced from PubChem (CID 130787794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).