1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid

C15H19NO4 — CID 104598777

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c1-15(14(17)18)6-2-3-7-16(15)9-11-4-5-12-13(8-11)20-10-19-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,17,18)
InChIKeyRNCBKLVFZSVHES-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.24
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid

1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104598777) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104598777
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c1-15(14(17)18)6-2-3-7-16(15)9-11-4-5-12-13(8-11)20-10-19-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,17,18)
InChIKeyRNCBKLVFZSVHES-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpiperidine
CID 46889878
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83064368
2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 104599147
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
1-benzyl-2-methylpiperidine-2-carboxylate
CID 71434868
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 65071225
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72922657
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97148072
3-(1,3-benzodioxol-5-ylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 7277305
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid (CID 104598777) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is RNCBKLVFZSVHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(14(17)18)6-2-3-7-16(15)9-11-4-5-12-13(8-11)20-10-19-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid?
1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.24, 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-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104598777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).