1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone

C12H20FNO2 — CID 174506614

IUPAC1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone
SMILESO=C(CC1CCC(O)CC1)N1CC[C@H](F)C1
InChIInChI=1S/C12H20FNO2/c13-10-5-6-14(8-10)12(16)7-9-1-3-11(15)4-2-9/h9-11,15H,1-8H2/t9?,10-,11?/m0/s1
InChIKeyOOYIKGKCBHVAGJ-YVNMAJEFSA-N
MW229.29 g/mol
LogP1.50
Rot. Bonds2

About 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone

1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone (PubChem CID 174506614) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone
PubChem CID174506614
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Name1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone
SMILESO=C(CC1CCC(O)CC1)N1CC[C@H](F)C1
InChIInChI=1S/C12H20FNO2/c13-10-5-6-14(8-10)12(16)7-9-1-3-11(15)4-2-9/h9-11,15H,1-8H2/t9?,10-,11?/m0/s1
InChIKeyOOYIKGKCBHVAGJ-YVNMAJEFSA-N
XLogP1.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone?
The IUPAC name of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone (CID 174506614) is 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone?
The canonical SMILES for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone is O=C(CC1CCC(O)CC1)N1CC[C@H](F)C1.
What is the InChIKey of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone?
The InChIKey is OOYIKGKCBHVAGJ-YVNMAJEFSA-N. The full InChI is InChI=1S/C12H20FNO2/c13-10-5-6-14(8-10)12(16)7-9-1-3-11(15)4-2-9/h9-11,15H,1-8H2/t9?,10-,11?/m0/s1.
What are the key properties of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone?
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone has a molecular weight of 229.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxycyclohexyl)ethanone is sourced from PubChem (CID 174506614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).