(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one

C18H22N2O4 — CID 95175096

IUPAC(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@@H](C(=O)N2CCC[C@H]2c2cccc3c2OCCO3)CC1=O
InChIInChI=1S/C18H22N2O4/c1-19-11-12(10-16(19)21)18(22)20-7-3-5-14(20)13-4-2-6-15-17(13)24-9-8-23-15/h2,4,6,12,14H,3,5,7-11H2,1H3/t12-,14-/m0/s1
InChIKeyBOKHMTAHOAQBJU-JSGCOSHPSA-N
MW330.38 g/mol
LogP1.60
Rot. Bonds2

About (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one

(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one (PubChem CID 95175096) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
PubChem CID95175096
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@@H](C(=O)N2CCC[C@H]2c2cccc3c2OCCO3)CC1=O
InChIInChI=1S/C18H22N2O4/c1-19-11-12(10-16(19)21)18(22)20-7-3-5-14(20)13-4-2-6-15-17(13)24-9-8-23-15/h2,4,6,12,14H,3,5,7-11H2,1H3/t12-,14-/m0/s1
InChIKeyBOKHMTAHOAQBJU-JSGCOSHPSA-N
XLogP1.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
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
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 95175088
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314979
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 120562051
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 129466809
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 95175085
1-methyl-4-(2-naphthalen-1-ylpyrrolidine-1-carbonyl)piperidin-2-one
CID 56819311
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119314985
(4R)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94097508
(2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
CID 95175061
7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119768693
3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119768705

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one (CID 95175096) is (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one is CN1C[C@@H](C(=O)N2CCC[C@H]2c2cccc3c2OCCO3)CC1=O.
What is the InChIKey of (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one?
The InChIKey is BOKHMTAHOAQBJU-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-19-11-12(10-16(19)21)18(22)20-7-3-5-14(20)13-4-2-6-15-17(13)24-9-8-23-15/h2,4,6,12,14H,3,5,7-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one?
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one has a molecular weight of 330.38 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 95175096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).