1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid

C15H18BrNO4 — CID 122124380

IUPAC1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H18BrNO4/c1-9-2-3-10(15(18)19)6-17(9)7-11-4-13-14(5-12(11)16)21-8-20-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyDFOWKCAIDFFFCY-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.86
Rot. Bonds3

About 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid

1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122124380) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122124380
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H18BrNO4/c1-9-2-3-10(15(18)19)6-17(9)7-11-4-13-14(5-12(11)16)21-8-20-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyDFOWKCAIDFFFCY-UHFFFAOYSA-N
XLogP2.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S)-1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid
CID 129470147
1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid
CID 122124325
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906773
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084211
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372329
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
(3R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211287
(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792187
1-[(2-chlorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084082
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351698
(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914292
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine
CID 112799650

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid (CID 122124380) is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is DFOWKCAIDFFFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-9-2-3-10(15(18)19)6-17(9)7-11-4-13-14(5-12(11)16)21-8-20-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid?
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).