2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine

C14H18ClNO2 — CID 117423010

IUPAC2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
SMILESCCc1c(C2(C)CCCN2)cc(Cl)c2c1OCO2
InChIInChI=1S/C14H18ClNO2/c1-3-9-10(14(2)5-4-6-16-14)7-11(15)13-12(9)17-8-18-13/h7,16H,3-6,8H2,1-2H3
InChIKeyBUMVUMDFJYFYSQ-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.23
Rot. Bonds2

About 2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine

2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine (PubChem CID 117423010) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine.

Molecular Properties

Compound Name2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
PubChem CID117423010
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
SMILESCCc1c(C2(C)CCCN2)cc(Cl)c2c1OCO2
InChIInChI=1S/C14H18ClNO2/c1-3-9-10(14(2)5-4-6-16-14)7-11(15)13-12(9)17-8-18-13/h7,16H,3-6,8H2,1-2H3
InChIKeyBUMVUMDFJYFYSQ-UHFFFAOYSA-N
XLogP3.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The IUPAC name of 2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine (CID 117423010) is 2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine.
What is the SMILES notation for 2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The canonical SMILES for 2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine is CCc1c(C2(C)CCCN2)cc(Cl)c2c1OCO2.
What is the InChIKey of 2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The InChIKey is BUMVUMDFJYFYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-3-9-10(14(2)5-4-6-16-14)7-11(15)13-12(9)17-8-18-13/h7,16H,3-6,8H2,1-2H3.
What are the key properties of 2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine has a molecular weight of 267.76 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine is sourced from PubChem (CID 117423010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).