(1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane

C8H11N — CID 146082403

IUPAC(1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane
SMILESC#C[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H11N/c1-2-8-6-3-4-7(5-6)9-8/h1,6-9H,3-5H2/t6-,7+,8+/m0/s1
InChIKeyUTJHMCQDQWJMOI-XLPZGREQSA-N
MW121.18 g/mol
LogP0.76
Rot. Bonds

About (1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane

(1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane (PubChem CID 146082403) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is (1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane
PubChem CID146082403
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name(1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane
SMILESC#C[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H11N/c1-2-8-6-3-4-7(5-6)9-8/h1,6-9H,3-5H2/t6-,7+,8+/m0/s1
InChIKeyUTJHMCQDQWJMOI-XLPZGREQSA-N
XLogP0.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-8-azabicyclo[3.2.1]octane
CID 105429641
3-iodo-2-azabicyclo[2.2.1]heptane
CID 118266995
3-methyl-2-azabicyclo[2.2.1]heptane
CID 20805027
31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
CID 90736283
12-azatricyclo[11.10.2.12,11]hexacosane
CID 139505149
[(3R)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 59093609
(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride
CID 57358634
[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 58365095
3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane
CID 91623920
3-prop-2-ynoxy-8-azabicyclo[3.2.1]octane;hydrochloride
CID 91623919
3-phenyl-2-azabicyclo[2.2.1]heptane
CID 84766510
trans-(1R,3R)-1,3-diethynylcyclohexane
CID 45079190

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane (CID 146082403) is (1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane is C#C[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is UTJHMCQDQWJMOI-XLPZGREQSA-N. The full InChI is InChI=1S/C8H11N/c1-2-8-6-3-4-7(5-6)9-8/h1,6-9H,3-5H2/t6-,7+,8+/m0/s1.
What are the key properties of (1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane?
(1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 121.18 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 146082403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).