1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid

C15H19NO4 — CID 122124325

IUPAC1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cccc2c1OCO2
InChIInChI=1S/C15H19NO4/c1-10-5-6-12(15(17)18)8-16(10)7-11-3-2-4-13-14(11)20-9-19-13/h2-4,10,12H,5-9H2,1H3,(H,17,18)
InChIKeyVLWMTNJZCZPEHM-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.10
Rot. Bonds3

About 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid

1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122124325) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122124325
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cccc2c1OCO2
InChIInChI=1S/C15H19NO4/c1-10-5-6-12(15(17)18)8-16(10)7-11-3-2-4-13-14(11)20-9-19-13/h2-4,10,12H,5-9H2,1H3,(H,17,18)
InChIKeyVLWMTNJZCZPEHM-UHFFFAOYSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.10
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-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124380
1-[(2-chlorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084082
1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid
CID 122124474
1-[(2-fluoro-5-methoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124597
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid
CID 103243100
3-[(5-carbamoyl-2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 54989275
6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122084119
methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate
CID 95146974
1-[(6-chloroquinolin-8-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124482

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid (CID 122124325) is 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1cccc2c1OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is VLWMTNJZCZPEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-5-6-12(15(17)18)8-16(10)7-11-3-2-4-13-14(11)20-9-19-13/h2-4,10,12H,5-9H2,1H3,(H,17,18).
What are the key properties of 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).