(1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane

C12H16N2 — CID 153410535

IUPAC(1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESC#CC1=C[C@@H](N2C[C@@H]3C[C@H]2CN3)CC1
InChIInChI=1S/C12H16N2/c1-2-9-3-4-11(5-9)14-8-10-6-12(14)7-13-10/h1,5,10-13H,3-4,6-8H2/t10-,11-,12-/m0/s1
InChIKeyTXVADIRRGOCENX-SRVKXCTJSA-N
MW188.27 g/mol
LogP0.75
Rot. Bonds1

About (1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 153410535) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID153410535
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESC#CC1=C[C@@H](N2C[C@@H]3C[C@H]2CN3)CC1
InChIInChI=1S/C12H16N2/c1-2-9-3-4-11(5-9)14-8-10-6-12(14)7-13-10/h1,5,10-13H,3-4,6-8H2/t10-,11-,12-/m0/s1
InChIKeyTXVADIRRGOCENX-SRVKXCTJSA-N
XLogP0.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 153410535) is (1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane is C#CC1=C[C@@H](N2C[C@@H]3C[C@H]2CN3)CC1.
What is the InChIKey of (1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is TXVADIRRGOCENX-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-9-3-4-11(5-9)14-8-10-6-12(14)7-13-10/h1,5,10-13H,3-4,6-8H2/t10-,11-,12-/m0/s1.
What are the key properties of (1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 188.27 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 153410535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).