(5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine

C10H20ClN — CID 134858043

IUPAC(5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine
SMILESCCCCN1C(CCl)CC[C@@H]1C
InChIInChI=1S/C10H20ClN/c1-3-4-7-12-9(2)5-6-10(12)8-11/h9-10H,3-8H2,1-2H3/t9-,10?/m0/s1
InChIKeyGQBWFHKWLVXLDX-RGURZIINSA-N
MW189.73 g/mol
LogP2.88
Rot. Bonds4

About (5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine

(5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine (PubChem CID 134858043) has the molecular formula C10H20ClN and a molecular weight of 189.73 g/mol. Its IUPAC name is (5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine.

Molecular Properties

Compound Name(5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine
PubChem CID134858043
Molecular FormulaC10H20ClN
Molecular Weight189.73 g/mol
Exact Mass189.13
IUPAC Name(5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine
SMILESCCCCN1C(CCl)CC[C@@H]1C
InChIInChI=1S/C10H20ClN/c1-3-4-7-12-9(2)5-6-10(12)8-11/h9-10H,3-8H2,1-2H3/t9-,10?/m0/s1
InChIKeyGQBWFHKWLVXLDX-RGURZIINSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.73
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine?
The IUPAC name of (5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine (CID 134858043) is (5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine.
What is the SMILES notation for (5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine?
The canonical SMILES for (5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine is CCCCN1C(CCl)CC[C@@H]1C.
What is the InChIKey of (5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine?
The InChIKey is GQBWFHKWLVXLDX-RGURZIINSA-N. The full InChI is InChI=1S/C10H20ClN/c1-3-4-7-12-9(2)5-6-10(12)8-11/h9-10H,3-8H2,1-2H3/t9-,10?/m0/s1.
What are the key properties of (5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine?
(5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine has a molecular weight of 189.73 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-butyl-2-(chloromethyl)-5-methylpyrrolidine is sourced from PubChem (CID 134858043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).