3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine

C8H14ClNO — CID 62371049

IUPAC3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine
SMILESCl/C=C/COCC1CCNC1
InChIInChI=1S/C8H14ClNO/c9-3-1-5-11-7-8-2-4-10-6-8/h1,3,8,10H,2,4-7H2/b3-1+
InChIKeyVZKINLFQDQBAPN-HNQUOIGGSA-N
MW175.66 g/mol
LogP1.37
Rot. Bonds4

About 3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine

3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine (PubChem CID 62371049) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine
PubChem CID62371049
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine
SMILESCl/C=C/COCC1CCNC1
InChIInChI=1S/C8H14ClNO/c9-3-1-5-11-7-8-2-4-10-6-8/h1,3,8,10H,2,4-7H2/b3-1+
InChIKeyVZKINLFQDQBAPN-HNQUOIGGSA-N
XLogP1.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine?
The IUPAC name of 3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine (CID 62371049) is 3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine.
What is the SMILES notation for 3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine?
The canonical SMILES for 3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine is Cl/C=C/COCC1CCNC1.
What is the InChIKey of 3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine?
The InChIKey is VZKINLFQDQBAPN-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H14ClNO/c9-3-1-5-11-7-8-2-4-10-6-8/h1,3,8,10H,2,4-7H2/b3-1+.
What are the key properties of 3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine?
3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine has a molecular weight of 175.66 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-chloroprop-2-enoxy]methyl]pyrrolidine is sourced from PubChem (CID 62371049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).