6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

C18H17N3O2 — CID 51886207

IUPAC6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C18H17N3O2/c19-11-13-3-6-18(20-12-13)21-7-1-2-15(21)14-4-5-16-17(10-14)23-9-8-22-16/h3-6,10,12,15H,1-2,7-9H2/t15-/m0/s1
InChIKeyJJXDOEQDHAQOEU-HNNXBMFYSA-N
MW307.35 g/mol
LogP3.07
Rot. Bonds2

About 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 51886207) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID51886207
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C18H17N3O2/c19-11-13-3-6-18(20-12-13)21-7-1-2-15(21)14-4-5-16-17(10-14)23-9-8-22-16/h3-6,10,12,15H,1-2,7-9H2/t15-/m0/s1
InChIKeyJJXDOEQDHAQOEU-HNNXBMFYSA-N
XLogP3.07
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile
CID 99778539
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine
CID 95264819
4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 51874624
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 122047555
1-[[6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 26441291
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-propylpyridine-3-carboxamide
CID 75463725
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-pentan-3-ylpyridine-3-sulfonamide
CID 55816702
ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 32799778
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 53499803
6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]pyridine-3-carbonitrile
CID 75483989
methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate
CID 94023511
3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488452

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 51886207) is 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc1.
What is the InChIKey of 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JJXDOEQDHAQOEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-11-13-3-6-18(20-12-13)21-7-1-2-15(21)14-4-5-16-17(10-14)23-9-8-22-16/h3-6,10,12,15H,1-2,7-9H2/t15-/m0/s1.
What are the key properties of 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 307.35 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 51886207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).