[1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid

C11H19FN2O3 — CID 118454543

IUPAC[1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN([C@@H]2CCOC[C@H]2F)CC1
InChIInChI=1S/C11H19FN2O3/c12-9-7-17-6-3-10(9)14-4-1-8(2-5-14)13-11(15)16/h8-10,13H,1-7H2,(H,15,16)/t9-,10-/m1/s1
InChIKeyMPXSSXBQQFRVJY-NXEZZACHSA-N
MW246.28 g/mol
LogP0.85
Rot. Bonds2

About [1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid

[1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid (PubChem CID 118454543) has the molecular formula C11H19FN2O3 and a molecular weight of 246.28 g/mol. Its IUPAC name is [1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid
PubChem CID118454543
Molecular FormulaC11H19FN2O3
Molecular Weight246.28 g/mol
Exact Mass246.14
IUPAC Name[1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN([C@@H]2CCOC[C@H]2F)CC1
InChIInChI=1S/C11H19FN2O3/c12-9-7-17-6-3-10(9)14-4-1-8(2-5-14)13-11(15)16/h8-10,13H,1-7H2,(H,15,16)/t9-,10-/m1/s1
InChIKeyMPXSSXBQQFRVJY-NXEZZACHSA-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 [1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid (CID 118454543) is [1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN([C@@H]2CCOC[C@H]2F)CC1.
What is the InChIKey of [1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid?
The InChIKey is MPXSSXBQQFRVJY-NXEZZACHSA-N. The full InChI is InChI=1S/C11H19FN2O3/c12-9-7-17-6-3-10(9)14-4-1-8(2-5-14)13-11(15)16/h8-10,13H,1-7H2,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of [1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid?
[1-[(3S,4R)-3-fluorooxan-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 [1-[(3S,4R)-3-fluorooxan-4-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 118454543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).