(2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one

C18H21N3O3 — CID 94035597

IUPAC(2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2)n1ccnc1
InChIInChI=1S/C18H21N3O3/c1-13(20-8-6-19-12-20)18(22)21-7-2-3-15(21)14-4-5-16-17(11-14)24-10-9-23-16/h4-6,8,11-13,15H,2-3,7,9-10H2,1H3/t13-,15-/m1/s1
InChIKeyVAXDHQBASNAHLD-UKRRQHHQSA-N
MW327.38 g/mol
LogP2.58
Rot. Bonds3

About (2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one

(2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one (PubChem CID 94035597) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
PubChem CID94035597
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2)n1ccnc1
InChIInChI=1S/C18H21N3O3/c1-13(20-8-6-19-12-20)18(22)21-7-2-3-15(21)14-4-5-16-17(11-14)24-10-9-23-16/h4-6,8,11-13,15H,2-3,7,9-10H2,1H3/t13-,15-/m1/s1
InChIKeyVAXDHQBASNAHLD-UKRRQHHQSA-N
XLogP2.58
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 56819392
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 56814172
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
(2R)-2-imidazol-1-yl-1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 94117679
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119687443
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 24576156
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 56813210
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one
CID 97079192
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 18101804
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one?
The IUPAC name of (2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one (CID 94035597) is (2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one.
What is the SMILES notation for (2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one?
The canonical SMILES for (2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one is C[C@H](C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2)n1ccnc1.
What is the InChIKey of (2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one?
The InChIKey is VAXDHQBASNAHLD-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13(20-8-6-19-12-20)18(22)21-7-2-3-15(21)14-4-5-16-17(11-14)24-10-9-23-16/h4-6,8,11-13,15H,2-3,7,9-10H2,1H3/t13-,15-/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one?
(2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one has a molecular weight of 327.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 94035597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).