2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone

C20H21ClN2O4 — CID 155503769

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cc2c(cc1Cl)OCCO2)N1C[C@@H](Cc2ccccn2)[C@H](O)C1
InChIInChI=1S/C20H21ClN2O4/c21-16-10-19-18(26-5-6-27-19)8-13(16)9-20(25)23-11-14(17(24)12-23)7-15-3-1-2-4-22-15/h1-4,8,10,14,17,24H,5-7,9,11-12H2/t14-,17-/m1/s1
InChIKeyZYQHEJIFUXRMNK-RHSMWYFYSA-N
MW388.85 g/mol
LogP2.11
Rot. Bonds4

About 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone

2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 155503769) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID155503769
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cc2c(cc1Cl)OCCO2)N1C[C@@H](Cc2ccccn2)[C@H](O)C1
InChIInChI=1S/C20H21ClN2O4/c21-16-10-19-18(26-5-6-27-19)8-13(16)9-20(25)23-11-14(17(24)12-23)7-15-3-1-2-4-22-15/h1-4,8,10,14,17,24H,5-7,9,11-12H2/t14-,17-/m1/s1
InChIKeyZYQHEJIFUXRMNK-RHSMWYFYSA-N
XLogP2.11
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone (CID 155503769) is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(Cc1cc2c(cc1Cl)OCCO2)N1C[C@@H](Cc2ccccn2)[C@H](O)C1.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZYQHEJIFUXRMNK-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c21-16-10-19-18(26-5-6-27-19)8-13(16)9-20(25)23-11-14(17(24)12-23)7-15-3-1-2-4-22-15/h1-4,8,10,14,17,24H,5-7,9,11-12H2/t14-,17-/m1/s1.
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 388.85 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155503769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).