2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol

C17H25FN2O3 — CID 123777606

IUPAC2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol
SMILESCC1(C)COc2c(F)cc(C(O)C(N)CN3CCCC3)cc2O1
InChIInChI=1S/C17H25FN2O3/c1-17(2)10-22-16-12(18)7-11(8-14(16)23-17)15(21)13(19)9-20-5-3-4-6-20/h7-8,13,15,21H,3-6,9-10,19H2,1-2H3
InChIKeyRDMBFZKUJUOIME-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.83
Rot. Bonds4

About 2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol

2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 123777606) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol
PubChem CID123777606
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol
SMILESCC1(C)COc2c(F)cc(C(O)C(N)CN3CCCC3)cc2O1
InChIInChI=1S/C17H25FN2O3/c1-17(2)10-22-16-12(18)7-11(8-14(16)23-17)15(21)13(19)9-20-5-3-4-6-20/h7-8,13,15,21H,3-6,9-10,19H2,1-2H3
InChIKeyRDMBFZKUJUOIME-UHFFFAOYSA-N
XLogP1.83
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of 2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol (CID 123777606) is 2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for 2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for 2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol is CC1(C)COc2c(F)cc(C(O)C(N)CN3CCCC3)cc2O1.
What is the InChIKey of 2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is RDMBFZKUJUOIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-17(2)10-22-16-12(18)7-11(8-14(16)23-17)15(21)13(19)9-20-5-3-4-6-20/h7-8,13,15,21H,3-6,9-10,19H2,1-2H3.
What are the key properties of 2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol?
2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 324.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 123777606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).