1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H16BrNO5 — CID 114351698

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H16BrNO5/c15-10-5-13-12(20-1-2-21-13)3-8(10)6-16-7-9(17)4-11(16)14(18)19/h3,5,9,11,17H,1-2,4,6-7H2,(H,18,19)
InChIKeyJMWIKGUCYYCEAH-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.24
Rot. Bonds3

About 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 114351698) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID114351698
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H16BrNO5/c15-10-5-13-12(20-1-2-21-13)3-8(10)6-16-7-9(17)4-11(16)14(18)19/h3,5,9,11,17H,1-2,4,6-7H2,(H,18,19)
InChIKeyJMWIKGUCYYCEAH-UHFFFAOYSA-N
XLogP1.24
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914292
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372329
4-hydroxy-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid
CID 114351359
1-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351539
(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
CID 50949555
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124380
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 67774272
(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
CID 94162915
1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351656
4-hydroxy-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114351529
(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 2424187
1-[[2-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351798

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 114351698) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JMWIKGUCYYCEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c15-10-5-13-12(20-1-2-21-13)3-8(10)6-16-7-9(17)4-11(16)14(18)19/h3,5,9,11,17H,1-2,4,6-7H2,(H,18,19).
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 358.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114351698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).