1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol

C16H22FNO3 — CID 69499692

IUPAC1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
SMILESCC1(C)OCC(C2C(O)C(F)CN2Cc2ccccc2)O1
InChIInChI=1S/C16H22FNO3/c1-16(2)20-10-13(21-16)14-15(19)12(17)9-18(14)8-11-6-4-3-5-7-11/h3-7,12-15,19H,8-10H2,1-2H3
InChIKeyXJMHNIZXQFSUSO-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.72
Rot. Bonds3

About 1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol

1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol (PubChem CID 69499692) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
PubChem CID69499692
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
SMILESCC1(C)OCC(C2C(O)C(F)CN2Cc2ccccc2)O1
InChIInChI=1S/C16H22FNO3/c1-16(2)20-10-13(21-16)14-15(19)12(17)9-18(14)8-11-6-4-3-5-7-11/h3-7,12-15,19H,8-10H2,1-2H3
InChIKeyXJMHNIZXQFSUSO-UHFFFAOYSA-N
XLogP1.72
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol?
The IUPAC name of 1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol (CID 69499692) is 1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for 1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol?
The canonical SMILES for 1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol is CC1(C)OCC(C2C(O)C(F)CN2Cc2ccccc2)O1.
What is the InChIKey of 1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol?
The InChIKey is XJMHNIZXQFSUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2)20-10-13(21-16)14-15(19)12(17)9-18(14)8-11-6-4-3-5-7-11/h3-7,12-15,19H,8-10H2,1-2H3.
What are the key properties of 1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol?
1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol has a molecular weight of 295.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 69499692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).