(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol

C16H22FNO3 — CID 129295924

IUPAC(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol
SMILESC[C@H](CN1CC[C@@H](F)C1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22FNO3/c1-11(9-18-5-4-13(17)10-18)16(19)12-2-3-14-15(8-12)21-7-6-20-14/h2-3,8,11,13,16,19H,4-7,9-10H2,1H3/t11-,13-,16+/m1/s1
InChIKeyQKTHOKILZQDIPB-KFNAQCHYSA-N
MW295.35 g/mol
LogP2.17
Rot. Bonds4

About (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol

(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol (PubChem CID 129295924) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol
PubChem CID129295924
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol
SMILESC[C@H](CN1CC[C@@H](F)C1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22FNO3/c1-11(9-18-5-4-13(17)10-18)16(19)12-2-3-14-15(8-12)21-7-6-20-14/h2-3,8,11,13,16,19H,4-7,9-10H2,1H3/t11-,13-,16+/m1/s1
InChIKeyQKTHOKILZQDIPB-KFNAQCHYSA-N
XLogP2.17
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide
CID 58369370
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]octanamide;molecular hydrogen
CID 160964534
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide
CID 58336072
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
CID 59530691
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen
CID 157168753
1-[2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63163944
2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 139433085
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110905094
CID 143786080
CID 143786080
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 20747757

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol?
The IUPAC name of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol (CID 129295924) is (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol is C[C@H](CN1CC[C@@H](F)C1)[C@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol?
The InChIKey is QKTHOKILZQDIPB-KFNAQCHYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11(9-18-5-4-13(17)10-18)16(19)12-2-3-14-15(8-12)21-7-6-20-14/h2-3,8,11,13,16,19H,4-7,9-10H2,1H3/t11-,13-,16+/m1/s1.
What are the key properties of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol?
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol has a molecular weight of 295.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 129295924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).