(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one

C15H20N2O3 — CID 119314970

IUPAC(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C15H20N2O3/c1-10(16)15(18)17-7-3-5-12(17)11-4-2-6-13-14(11)20-9-8-19-13/h2,4,6,10,12H,3,5,7-9,16H2,1H3/t10-,12?/m0/s1
InChIKeyXFVQKEHLRNUMGN-NUHJPDEHSA-N
MW276.34 g/mol
LogP1.47
Rot. Bonds2

About (2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one

(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119314970) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID119314970
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C15H20N2O3/c1-10(16)15(18)17-7-3-5-12(17)11-4-2-6-13-14(11)20-9-8-19-13/h2,4,6,10,12H,3,5,7-9,16H2,1H3/t10-,12?/m0/s1
InChIKeyXFVQKEHLRNUMGN-NUHJPDEHSA-N
XLogP1.47
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314979
3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119768705
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 120562051
(2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
CID 95175061
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)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 129466809
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 95175096
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
(2S)-2-amino-1-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 124568245
7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119768693
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 95175088
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 95175085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one (CID 119314970) is (2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCCC1c1cccc2c1OCCO2.
What is the InChIKey of (2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is XFVQKEHLRNUMGN-NUHJPDEHSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(16)15(18)17-7-3-5-12(17)11-4-2-6-13-14(11)20-9-8-19-13/h2,4,6,10,12H,3,5,7-9,16H2,1H3/t10-,12?/m0/s1.
What are the key properties of (2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 276.34 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119314970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).