4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid

C14H17NO4 — CID 82624474

IUPAC4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CC(c2ccc3c(c2)OCO3)C(C(=O)O)CN1
InChIInChI=1S/C14H17NO4/c1-8-4-10(11(6-15-8)14(16)17)9-2-3-12-13(5-9)19-7-18-12/h2-3,5,8,10-11,15H,4,6-7H2,1H3,(H,16,17)
InChIKeyLMCQYHMQKIZYLS-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.58
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 82624474) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
PubChem CID82624474
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CC(c2ccc3c(c2)OCO3)C(C(=O)O)CN1
InChIInChI=1S/C14H17NO4/c1-8-4-10(11(6-15-8)14(16)17)9-2-3-12-13(5-9)19-7-18-12/h2-3,5,8,10-11,15H,4,6-7H2,1H3,(H,16,17)
InChIKeyLMCQYHMQKIZYLS-UHFFFAOYSA-N
XLogP1.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1-benzofuran-6-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624016
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 110282089
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 129463108
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 133122245
(3S,4R)-1-(2-amino-2-methylpropyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 72855097
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 133113491
2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 23345224
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid
CID 81008996

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid (CID 82624474) is 4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid is CC1CC(c2ccc3c(c2)OCO3)C(C(=O)O)CN1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is LMCQYHMQKIZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8-4-10(11(6-15-8)14(16)17)9-2-3-12-13(5-9)19-7-18-12/h2-3,5,8,10-11,15H,4,6-7H2,1H3,(H,16,17).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 82624474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).