2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid

C15H17NO5 — CID 23345224

IUPAC2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
SMILESCCN1C(=O)CCC(C(=O)O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-2-16-13(17)6-4-10(15(18)19)14(16)9-3-5-11-12(7-9)21-8-20-11/h3,5,7,10,14H,2,4,6,8H2,1H3,(H,18,19)
InChIKeyBOZVIGNUVANQSH-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.80
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid

2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid (PubChem CID 23345224) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
PubChem CID23345224
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
SMILESCCN1C(=O)CCC(C(=O)O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-2-16-13(17)6-4-10(15(18)19)14(16)9-3-5-11-12(7-9)21-8-20-11/h3,5,7,10,14H,2,4,6,8H2,1H3,(H,18,19)
InChIKeyBOZVIGNUVANQSH-UHFFFAOYSA-N
XLogP1.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
(2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291445
2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid
CID 140994656
(2S,3R)-2-(2-chlorophenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 51982847
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10524953
(2R,3R)-2-(2,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 16762508
2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 139906214
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474
1-ethyl-2-(6-methoxy-3-pyridinyl)-7-oxoazepane-3-carboxylic acid
CID 114938541
(2R,3R)-2-(3-chlorophenyl)-N,1-diethyl-N-methyl-6-oxopiperidine-3-carboxamide
CID 110090490
(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 16765282
(2S,3R)-1-ethyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7188451

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid (CID 23345224) is 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid is CCN1C(=O)CCC(C(=O)O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid?
The InChIKey is BOZVIGNUVANQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-16-13(17)6-4-10(15(18)19)14(16)9-3-5-11-12(7-9)21-8-20-11/h3,5,7,10,14H,2,4,6,8H2,1H3,(H,18,19).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 23345224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).