(1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane

C10H16N2 — CID 10535027

IUPAC(1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane
SMILESC#CCCCC1[C@@H]2CC[C@H]1NN2
InChIInChI=1S/C10H16N2/c1-2-3-4-5-8-9-6-7-10(8)12-11-9/h1,8-12H,3-7H2/t8?,9-,10+
InChIKeyZLEQJHKOUJUDDZ-PBINXNQUSA-N
MW164.25 g/mol
LogP1.04
Rot. Bonds3

About (1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane

(1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane (PubChem CID 10535027) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is (1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane
PubChem CID10535027
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name(1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane
SMILESC#CCCCC1[C@@H]2CC[C@H]1NN2
InChIInChI=1S/C10H16N2/c1-2-3-4-5-8-9-6-7-10(8)12-11-9/h1,8-12H,3-7H2/t8?,9-,10+
InChIKeyZLEQJHKOUJUDDZ-PBINXNQUSA-N
XLogP1.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.04
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

4-pent-4-ynylazepane
CID 130770981
1-(thiolan-3-yl)hex-5-ynylhydrazine
CID 105333543
trans-(1R,2S)-1-methyl-2-pent-4-ynylcyclohexan-1-ol
CID 165444342
trideca-1,12-diyne
CID 13119526
heptatriaconta-1,36-diyne
CID 58527209
(3aS,4S,6aR)-4-hept-6-ynyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 70682298
1-(thiolan-3-yl)pent-4-yn-1-ol
CID 105098646
(1R,7S)-10-pent-4-ynyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10638622
2,6-dimethyl-1-pent-4-ynylpiperidine
CID 115873069
4-methyl-3-pent-4-ynylcyclohexan-1-amine
CID 165497955
3-pent-4-ynylpiperidin-4-one
CID 114451722
5-pent-4-ynoxypent-1-yne
CID 57020380

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane (CID 10535027) is (1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane is C#CCCCC1[C@@H]2CC[C@H]1NN2.
What is the InChIKey of (1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane?
The InChIKey is ZLEQJHKOUJUDDZ-PBINXNQUSA-N. The full InChI is InChI=1S/C10H16N2/c1-2-3-4-5-8-9-6-7-10(8)12-11-9/h1,8-12H,3-7H2/t8?,9-,10+.
What are the key properties of (1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane?
(1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane has a molecular weight of 164.25 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7-pent-4-ynyl-2,3-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 10535027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).