(3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C9H13N — CID 18396254

IUPAC(3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC#C[C@@H]1CCC2CCCN21
InChIInChI=1S/C9H13N/c1-2-8-5-6-9-4-3-7-10(8)9/h1,8-9H,3-7H2/t8-,9?/m1/s1
InChIKeyYNDOCKQZMRIETO-VEDVMXKPSA-N
MW135.21 g/mol
LogP1.25
Rot. Bonds

About (3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 18396254) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID18396254
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC#C[C@@H]1CCC2CCCN21
InChIInChI=1S/C9H13N/c1-2-8-5-6-9-4-3-7-10(8)9/h1,8-9H,3-7H2/t8-,9?/m1/s1
InChIKeyYNDOCKQZMRIETO-VEDVMXKPSA-N
XLogP1.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of (3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 18396254) is (3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for (3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for (3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#C[C@@H]1CCC2CCCN21.
What is the InChIKey of (3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is YNDOCKQZMRIETO-VEDVMXKPSA-N. The full InChI is InChI=1S/C9H13N/c1-2-8-5-6-9-4-3-7-10(8)9/h1,8-9H,3-7H2/t8-,9?/m1/s1.
What are the key properties of (3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
(3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 135.21 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 18396254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).