3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid

C14H16BrNO4 — CID 79337078

IUPAC3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1NCCC1c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H16BrNO4/c15-10-6-8(9-2-3-16-12(9)14(17)18)7-11-13(10)20-5-1-4-19-11/h6-7,9,12,16H,1-5H2,(H,17,18)
InChIKeyMOCAULKLKFBSGG-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.14
Rot. Bonds2

About 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid

3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid (PubChem CID 79337078) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid
PubChem CID79337078
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1NCCC1c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H16BrNO4/c15-10-6-8(9-2-3-16-12(9)14(17)18)7-11-13(10)20-5-1-4-19-11/h6-7,9,12,16H,1-5H2,(H,17,18)
InChIKeyMOCAULKLKFBSGG-UHFFFAOYSA-N
XLogP2.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid (CID 79337078) is 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1NCCC1c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is MOCAULKLKFBSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-10-6-8(9-2-3-16-12(9)14(17)18)7-11-13(10)20-5-1-4-19-11/h6-7,9,12,16H,1-5H2,(H,17,18).
What are the key properties of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid?
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79337078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).