4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid

C14H15NO4 — CID 151428505

IUPAC4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H15NO4/c16-14(17)15-5-3-10(4-6-15)7-11-1-2-12-13(8-11)19-9-18-12/h1-2,7-8H,3-6,9H2,(H,16,17)
InChIKeyPCAFSXCSVQMCGL-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.57
Rot. Bonds1

About 4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid

4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid (PubChem CID 151428505) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid
PubChem CID151428505
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H15NO4/c16-14(17)15-5-3-10(4-6-15)7-11-1-2-12-13(8-11)19-9-18-12/h1-2,7-8H,3-6,9H2,(H,16,17)
InChIKeyPCAFSXCSVQMCGL-UHFFFAOYSA-N
XLogP2.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 2551846
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-ol
CID 6447014
ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate
CID 10707534
2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458312
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid (CID 151428505) is 4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid is O=C(O)N1CCC(=Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid?
The InChIKey is PCAFSXCSVQMCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-14(17)15-5-3-10(4-6-15)7-11-1-2-12-13(8-11)19-9-18-12/h1-2,7-8H,3-6,9H2,(H,16,17).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid?
4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid is sourced from PubChem (CID 151428505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).