1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride

C14H17BrClNO4 — CID 119906773

IUPAC1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C14H16BrNO4.ClH/c15-11-6-13-12(19-8-20-13)5-10(11)7-16-3-1-9(2-4-16)14(17)18;/h5-6,9H,1-4,7-8H2,(H,17,18);1H
InChIKeyQVMGKEQXQKVKES-UHFFFAOYSA-N
MW378.65 g/mol
LogP2.90
Rot. Bonds3

About 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride

1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119906773) has the molecular formula C14H17BrClNO4 and a molecular weight of 378.65 g/mol. Its IUPAC name is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119906773
Molecular FormulaC14H17BrClNO4
Molecular Weight378.65 g/mol
Exact Mass377.00
IUPAC Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C14H16BrNO4.ClH/c15-11-6-13-12(19-8-20-13)5-10(11)7-16-3-1-9(2-4-16)14(17)18;/h5-6,9H,1-4,7-8H2,(H,17,18);1H
InChIKeyQVMGKEQXQKVKES-UHFFFAOYSA-N
XLogP2.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
CID 94162915
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-cyclopropylpiperidine-4-carboxamide
CID 55916384
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124380
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 8596958
1-[(4,5-dibromofuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 65056412
2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 112803331
(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914292
1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907180
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 43441437
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372329
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114681498

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride (CID 119906773) is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2cc3c(cc2Br)OCO3)CC1.
What is the InChIKey of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is QVMGKEQXQKVKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4.ClH/c15-11-6-13-12(19-8-20-13)5-10(11)7-16-3-1-9(2-4-16)14(17)18;/h5-6,9H,1-4,7-8H2,(H,17,18);1H.
What are the key properties of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride?
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 378.65 g/mol, XLogP of 2.90, 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]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119906773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).