(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one

C16H19N3O4 — CID 97079192

IUPAC(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one
SMILESO=C1NC[C@@H](C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C16H19N3O4/c20-15(11-9-17-16(21)18-11)19-5-1-2-12(19)10-3-4-13-14(8-10)23-7-6-22-13/h3-4,8,11-12H,1-2,5-7,9H2,(H2,17,18,21)/t11-,12-/m0/s1
InChIKeyBYNDYWUNZFANTP-RYUDHWBXSA-N
MW317.35 g/mol
LogP0.80
Rot. Bonds2

About (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one

(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one (PubChem CID 97079192) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one
PubChem CID97079192
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one
SMILESO=C1NC[C@@H](C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C16H19N3O4/c20-15(11-9-17-16(21)18-11)19-5-1-2-12(19)10-3-4-13-14(8-10)23-7-6-22-13/h3-4,8,11-12H,1-2,5-7,9H2,(H2,17,18,21)/t11-,12-/m0/s1
InChIKeyBYNDYWUNZFANTP-RYUDHWBXSA-N
XLogP0.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 100838850
(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95336778
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95603142
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95639235
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149796
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 51320895
1-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 41102801
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one?
The IUPAC name of (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one (CID 97079192) is (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one.
What is the SMILES notation for (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one?
The canonical SMILES for (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one is O=C1NC[C@@H](C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)N1.
What is the InChIKey of (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one?
The InChIKey is BYNDYWUNZFANTP-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-15(11-9-17-16(21)18-11)19-5-1-2-12(19)10-3-4-13-14(8-10)23-7-6-22-13/h3-4,8,11-12H,1-2,5-7,9H2,(H2,17,18,21)/t11-,12-/m0/s1.
What are the key properties of (4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one?
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one has a molecular weight of 317.35 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 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-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one is sourced from PubChem (CID 97079192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).