1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one

C11H20FNO3 — CID 121246971

IUPAC1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one
SMILESCO[C@@H]1[C@H](F)CN(C(=O)CCO)CC1(C)C
InChIInChI=1S/C11H20FNO3/c1-11(2)7-13(9(15)4-5-14)6-8(12)10(11)16-3/h8,10,14H,4-7H2,1-3H3/t8-,10-/m1/s1
InChIKeySMBBBAIKIVBXOJ-PSASIEDQSA-N
MW233.28 g/mol
LogP0.59
Rot. Bonds3

About 1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one

1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 121246971) has the molecular formula C11H20FNO3 and a molecular weight of 233.28 g/mol. Its IUPAC name is 1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one
PubChem CID121246971
Molecular FormulaC11H20FNO3
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one
SMILESCO[C@@H]1[C@H](F)CN(C(=O)CCO)CC1(C)C
InChIInChI=1S/C11H20FNO3/c1-11(2)7-13(9(15)4-5-14)6-8(12)10(11)16-3/h8,10,14H,4-7H2,1-3H3/t8-,10-/m1/s1
InChIKeySMBBBAIKIVBXOJ-PSASIEDQSA-N
XLogP0.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one (CID 121246971) is 1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one is CO[C@@H]1[C@H](F)CN(C(=O)CCO)CC1(C)C.
What is the InChIKey of 1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is SMBBBAIKIVBXOJ-PSASIEDQSA-N. The full InChI is InChI=1S/C11H20FNO3/c1-11(2)7-13(9(15)4-5-14)6-8(12)10(11)16-3/h8,10,14H,4-7H2,1-3H3/t8-,10-/m1/s1.
What are the key properties of 1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one?
1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 233.28 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-fluoro-4-methoxy-3,3-dimethylpiperidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 121246971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).