1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone

C9H16FNO2 — CID 178006049

IUPAC1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](C)[C@@H](F)C1
InChIInChI=1S/C9H16FNO2/c1-7-3-4-11(5-8(7)10)9(12)6-13-2/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyIAKZCTPBIIVWJW-SFYZADRCSA-N
MW189.23 g/mol
LogP0.84
Rot. Bonds2

About 1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone

1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone (PubChem CID 178006049) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is 1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone
PubChem CID178006049
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Name1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](C)[C@@H](F)C1
InChIInChI=1S/C9H16FNO2/c1-7-3-4-11(5-8(7)10)9(12)6-13-2/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyIAKZCTPBIIVWJW-SFYZADRCSA-N
XLogP0.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone (CID 178006049) is 1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H](C)[C@@H](F)C1.
What is the InChIKey of 1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone?
The InChIKey is IAKZCTPBIIVWJW-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-7-3-4-11(5-8(7)10)9(12)6-13-2/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone?
1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone has a molecular weight of 189.23 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 178006049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).