2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine

C14H18ClNO2 — CID 117423013

IUPAC2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
SMILESCC1(C)Oc2cc(Cl)c(C3(C)CCCN3)cc2O1
InChIInChI=1S/C14H18ClNO2/c1-13(2)17-11-7-9(10(15)8-12(11)18-13)14(3)5-4-6-16-14/h7-8,16H,4-6H2,1-3H3
InChIKeyZAAPHOKPQYRNOS-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.45
Rot. Bonds1

About 2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine

2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine (PubChem CID 117423013) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine.

Molecular Properties

Compound Name2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
PubChem CID117423013
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
SMILESCC1(C)Oc2cc(Cl)c(C3(C)CCCN3)cc2O1
InChIInChI=1S/C14H18ClNO2/c1-13(2)17-11-7-9(10(15)8-12(11)18-13)14(3)5-4-6-16-14/h7-8,16H,4-6H2,1-3H3
InChIKeyZAAPHOKPQYRNOS-UHFFFAOYSA-N
XLogP3.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The IUPAC name of 2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine (CID 117423013) is 2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine.
What is the SMILES notation for 2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The canonical SMILES for 2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine is CC1(C)Oc2cc(Cl)c(C3(C)CCCN3)cc2O1.
What is the InChIKey of 2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The InChIKey is ZAAPHOKPQYRNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-13(2)17-11-7-9(10(15)8-12(11)18-13)14(3)5-4-6-16-14/h7-8,16H,4-6H2,1-3H3.
What are the key properties of 2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine has a molecular weight of 267.76 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine is sourced from PubChem (CID 117423013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).