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

C17H24N2O3 — CID 120562051

IUPAC4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one
SMILESCC(N)CCC(=O)N1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C17H24N2O3/c1-12(18)7-8-16(20)19-9-3-5-14(19)13-4-2-6-15-17(13)22-11-10-21-15/h2,4,6,12,14H,3,5,7-11,18H2,1H3
InChIKeyHRWAESHLQBJGNI-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.25
Rot. Bonds4

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

4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 120562051) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one
PubChem CID120562051
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one
SMILESCC(N)CCC(=O)N1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C17H24N2O3/c1-12(18)7-8-16(20)19-9-3-5-14(19)13-4-2-6-15-17(13)22-11-10-21-15/h2,4,6,12,14H,3,5,7-11,18H2,1H3
InChIKeyHRWAESHLQBJGNI-UHFFFAOYSA-N
XLogP2.25
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
CID 119314970
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119314985
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314979
7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119768693
(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-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119768705
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 95175096
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 129466809
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
6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053568

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one (CID 120562051) is 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one is CC(N)CCC(=O)N1CCCC1c1cccc2c1OCCO2.
What is the InChIKey of 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is HRWAESHLQBJGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(18)7-8-16(20)19-9-3-5-14(19)13-4-2-6-15-17(13)22-11-10-21-15/h2,4,6,12,14H,3,5,7-11,18H2,1H3.
What are the key properties of 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one?
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 304.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 120562051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).