2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile

C18H17N3O2 — CID 99778539

IUPAC2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile
SMILESN#CCc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C18H17N3O2/c19-8-7-13-3-6-18(20-11-13)21-9-1-2-15(21)14-4-5-16-17(10-14)23-12-22-16/h3-6,10-11,15H,1-2,7,9,12H2/t15-/m0/s1
InChIKeyLZLRODOQHVGPSI-HNNXBMFYSA-N
MW307.35 g/mol
LogP3.22
Rot. Bonds3

About 2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile

2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile (PubChem CID 99778539) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile
PubChem CID99778539
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile
SMILESN#CCc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C18H17N3O2/c19-8-7-13-3-6-18(20-11-13)21-9-1-2-15(21)14-4-5-16-17(10-14)23-12-22-16/h3-6,10-11,15H,1-2,7,9,12H2/t15-/m0/s1
InChIKeyLZLRODOQHVGPSI-HNNXBMFYSA-N
XLogP3.22
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 51886207
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine
CID 95264819
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 122047555
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]-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
1-[[6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 26441291
6-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-1H-indazole
CID 127720385
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
CID 47014860
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 25388525
methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate
CID 94023511
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile (CID 99778539) is 2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile is N#CCc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile?
The InChIKey is LZLRODOQHVGPSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-8-7-13-3-6-18(20-11-13)21-9-1-2-15(21)14-4-5-16-17(10-14)23-12-22-16/h3-6,10-11,15H,1-2,7,9,12H2/t15-/m0/s1.
What are the key properties of 2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile?
2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile has a molecular weight of 307.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-pyridinyl]acetonitrile is sourced from PubChem (CID 99778539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).