(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

C20H28N2O3 — CID 95302193

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCC[C@@H]1[C@@H]1CCCN1C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O3/c1-14(15-7-8-18-19(13-15)25-12-11-24-18)20(23)22-10-4-6-17(22)16-5-3-9-21(16)2/h7-8,13-14,16-17H,3-6,9-12H2,1-2H3/t14-,16-,17+/m0/s1
InChIKeyZUTCMOJUGGZWPH-BHYGNILZSA-N
MW344.46 g/mol
LogP2.65
Rot. Bonds3

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95302193) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID95302193
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCC[C@@H]1[C@@H]1CCCN1C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O3/c1-14(15-7-8-18-19(13-15)25-12-11-24-18)20(23)22-10-4-6-17(22)16-5-3-9-21(16)2/h7-8,13-14,16-17H,3-6,9-12H2,1-2H3/t14-,16-,17+/m0/s1
InChIKeyZUTCMOJUGGZWPH-BHYGNILZSA-N
XLogP2.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95978298
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one
CID 95341656
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428352
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
2-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 110406997
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 86885705
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752346
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 103778943
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94438730
1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 100843926

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 95302193) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is C[C@H](C(=O)N1CCC[C@@H]1[C@@H]1CCCN1C)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZUTCMOJUGGZWPH-BHYGNILZSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14(15-7-8-18-19(13-15)25-12-11-24-18)20(23)22-10-4-6-17(22)16-5-3-9-21(16)2/h7-8,13-14,16-17H,3-6,9-12H2,1-2H3/t14-,16-,17+/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95302193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).