1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine

C14H19NO2 — CID 739229

IUPAC1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine
SMILESc1ccc2c(c1)COC(CN1CCCC1)OC2
InChIInChI=1S/C14H19NO2/c1-2-6-13-11-17-14(16-10-12(13)5-1)9-15-7-3-4-8-15/h1-2,5-6,14H,3-4,7-11H2
InChIKeyZBBWDOQNMGGMBJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.16
Rot. Bonds2

About 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine

1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine (PubChem CID 739229) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine
PubChem CID739229
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine
SMILESc1ccc2c(c1)COC(CN1CCCC1)OC2
InChIInChI=1S/C14H19NO2/c1-2-6-13-11-17-14(16-10-12(13)5-1)9-15-7-3-4-8-15/h1-2,5-6,14H,3-4,7-11H2
InChIKeyZBBWDOQNMGGMBJ-UHFFFAOYSA-N
XLogP2.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine?
The IUPAC name of 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine (CID 739229) is 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine.
What is the SMILES notation for 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine?
The canonical SMILES for 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine is c1ccc2c(c1)COC(CN1CCCC1)OC2.
What is the InChIKey of 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine?
The InChIKey is ZBBWDOQNMGGMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-6-13-11-17-14(16-10-12(13)5-1)9-15-7-3-4-8-15/h1-2,5-6,14H,3-4,7-11H2.
What are the key properties of 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine?
1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine has a molecular weight of 233.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine is sourced from PubChem (CID 739229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).