(3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine

C11H21NO — CID 167224673

IUPAC(3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine
SMILESCCC/C=C/C[C@H]1CNC[C@@H]1OC
InChIInChI=1S/C11H21NO/c1-3-4-5-6-7-10-8-12-9-11(10)13-2/h5-6,10-12H,3-4,7-9H2,1-2H3/b6-5+/t10-,11-/m0/s1
InChIKeyXBHUWKIZRFVCSH-PZIAFJOJSA-N
MW183.29 g/mol
LogP1.97
Rot. Bonds5

About (3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine

(3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine (PubChem CID 167224673) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine
PubChem CID167224673
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine
SMILESCCC/C=C/C[C@H]1CNC[C@@H]1OC
InChIInChI=1S/C11H21NO/c1-3-4-5-6-7-10-8-12-9-11(10)13-2/h5-6,10-12H,3-4,7-9H2,1-2H3/b6-5+/t10-,11-/m0/s1
InChIKeyXBHUWKIZRFVCSH-PZIAFJOJSA-N
XLogP1.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine?
The IUPAC name of (3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine (CID 167224673) is (3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine.
What is the SMILES notation for (3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine?
The canonical SMILES for (3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine is CCC/C=C/C[C@H]1CNC[C@@H]1OC.
What is the InChIKey of (3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine?
The InChIKey is XBHUWKIZRFVCSH-PZIAFJOJSA-N. The full InChI is InChI=1S/C11H21NO/c1-3-4-5-6-7-10-8-12-9-11(10)13-2/h5-6,10-12H,3-4,7-9H2,1-2H3/b6-5+/t10-,11-/m0/s1.
What are the key properties of (3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine?
(3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine has a molecular weight of 183.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(E)-hex-2-enyl]-4-methoxypyrrolidine is sourced from PubChem (CID 167224673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).