6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid

C18H18N2O4 — CID 122053568

IUPAC6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCCC2c2cccc3c2OCCO3)n1
InChIInChI=1S/C18H18N2O4/c21-18(22)13-5-2-8-16(19-13)20-9-3-6-14(20)12-4-1-7-15-17(12)24-11-10-23-15/h1-2,4-5,7-8,14H,3,6,9-11H2,(H,21,22)
InChIKeyDHMFLXJGQCXGLU-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.89
Rot. Bonds3

About 6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid

6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122053568) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
PubChem CID122053568
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCCC2c2cccc3c2OCCO3)n1
InChIInChI=1S/C18H18N2O4/c21-18(22)13-5-2-8-16(19-13)20-9-3-6-14(20)12-4-1-7-15-17(12)24-11-10-23-15/h1-2,4-5,7-8,14H,3,6,9-11H2,(H,21,22)
InChIKeyDHMFLXJGQCXGLU-UHFFFAOYSA-N
XLogP2.89
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053434
2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine
CID 133286851
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 129466809
6-[2-(3-methylphenyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053185
(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
CID 119314970
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314979
(4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone
CID 95175114
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119314985
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
CID 95175570
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 95175096
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 125130980
2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid
CID 136550403

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid (CID 122053568) is 6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2CCCC2c2cccc3c2OCCO3)n1.
What is the InChIKey of 6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is DHMFLXJGQCXGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-18(22)13-5-2-8-16(19-13)20-9-3-6-14(20)12-4-1-7-15-17(12)24-11-10-23-15/h1-2,4-5,7-8,14H,3,6,9-11H2,(H,21,22).
What are the key properties of 6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122053568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).