[(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid

C11H19FN2O3 — CID 118454552

IUPAC[(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(C2CCOCC2)C[C@@H]1F
InChIInChI=1S/C11H19FN2O3/c12-9-7-14(8-2-5-17-6-3-8)4-1-10(9)13-11(15)16/h8-10,13H,1-7H2,(H,15,16)/t9-,10-/m0/s1
InChIKeyDTKNICYFCUAFOR-UWVGGRQHSA-N
MW246.28 g/mol
LogP0.85
Rot. Bonds2

About [(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid

[(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid (PubChem CID 118454552) has the molecular formula C11H19FN2O3 and a molecular weight of 246.28 g/mol. Its IUPAC name is [(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid
PubChem CID118454552
Molecular FormulaC11H19FN2O3
Molecular Weight246.28 g/mol
Exact Mass246.14
IUPAC Name[(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(C2CCOCC2)C[C@@H]1F
InChIInChI=1S/C11H19FN2O3/c12-9-7-14(8-2-5-17-6-3-8)4-1-10(9)13-11(15)16/h8-10,13H,1-7H2,(H,15,16)/t9-,10-/m0/s1
InChIKeyDTKNICYFCUAFOR-UWVGGRQHSA-N
XLogP0.85
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid?
The IUPAC name of [(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid (CID 118454552) is [(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid is O=C(O)N[C@H]1CCN(C2CCOCC2)C[C@@H]1F.
What is the InChIKey of [(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid?
The InChIKey is DTKNICYFCUAFOR-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H19FN2O3/c12-9-7-14(8-2-5-17-6-3-8)4-1-10(9)13-11(15)16/h8-10,13H,1-7H2,(H,15,16)/t9-,10-/m0/s1.
What are the key properties of [(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid?
[(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid has a molecular weight of 246.28 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 118454552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).