3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine

C14H18ClNO2 — CID 117423037

IUPAC3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
SMILESCC(C)c1c(C2CCNC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C14H18ClNO2/c1-8(2)12-10(9-3-4-16-6-9)5-11(15)13-14(12)18-7-17-13/h5,8-9,16H,3-4,6-7H2,1-2H3
InChIKeyWVMMKNXJCGFZKI-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.27
Rot. Bonds2

About 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine

3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine (PubChem CID 117423037) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine.

Molecular Properties

Compound Name3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
PubChem CID117423037
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
SMILESCC(C)c1c(C2CCNC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C14H18ClNO2/c1-8(2)12-10(9-3-4-16-6-9)5-11(15)13-14(12)18-7-17-13/h5,8-9,16H,3-4,6-7H2,1-2H3
InChIKeyWVMMKNXJCGFZKI-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine?
The IUPAC name of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine (CID 117423037) is 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine.
What is the SMILES notation for 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine?
The canonical SMILES for 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine is CC(C)c1c(C2CCNC2)cc(Cl)c2c1OCO2.
What is the InChIKey of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine?
The InChIKey is WVMMKNXJCGFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-8(2)12-10(9-3-4-16-6-9)5-11(15)13-14(12)18-7-17-13/h5,8-9,16H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine?
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine has a molecular weight of 267.76 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine is sourced from PubChem (CID 117423037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).