1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one

C11H19F2NO3 — CID 164641026

IUPAC1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
SMILESCOCC(C)(C)C(=O)N1CC[C@H](O)C(F)(F)C1
InChIInChI=1S/C11H19F2NO3/c1-10(2,7-17-3)9(16)14-5-4-8(15)11(12,13)6-14/h8,15H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyNGOQEJKPAHLSMN-QMMMGPOBSA-N
MW251.27 g/mol
LogP0.89
Rot. Bonds3

About 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one

1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one (PubChem CID 164641026) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
PubChem CID164641026
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Name1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
SMILESCOCC(C)(C)C(=O)N1CC[C@H](O)C(F)(F)C1
InChIInChI=1S/C11H19F2NO3/c1-10(2,7-17-3)9(16)14-5-4-8(15)11(12,13)6-14/h8,15H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyNGOQEJKPAHLSMN-QMMMGPOBSA-N
XLogP0.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one (CID 164641026) is 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one is COCC(C)(C)C(=O)N1CC[C@H](O)C(F)(F)C1.
What is the InChIKey of 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one?
The InChIKey is NGOQEJKPAHLSMN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-10(2,7-17-3)9(16)14-5-4-8(15)11(12,13)6-14/h8,15H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one?
1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one has a molecular weight of 251.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 164641026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).