tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid

C12H23FN2O3 — CID 68610640

IUPACtert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(CCO)C[C@@H]1F
InChIInChI=1S/C12H23FN2O3/c1-12(2,3)15(11(17)18)10-4-5-14(6-7-16)8-9(10)13/h9-10,16H,4-8H2,1-3H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyCERHAQGBCDKKQB-VHSXEESVSA-N
MW262.32 g/mol
LogP1.17
Rot. Bonds3

About tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid

tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid (PubChem CID 68610640) has the molecular formula C12H23FN2O3 and a molecular weight of 262.32 g/mol. Its IUPAC name is tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid
PubChem CID68610640
Molecular FormulaC12H23FN2O3
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Nametert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(CCO)C[C@@H]1F
InChIInChI=1S/C12H23FN2O3/c1-12(2,3)15(11(17)18)10-4-5-14(6-7-16)8-9(10)13/h9-10,16H,4-8H2,1-3H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyCERHAQGBCDKKQB-VHSXEESVSA-N
XLogP1.17
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid (CID 68610640) is tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCN(CCO)C[C@@H]1F.
What is the InChIKey of tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid?
The InChIKey is CERHAQGBCDKKQB-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23FN2O3/c1-12(2,3)15(11(17)18)10-4-5-14(6-7-16)8-9(10)13/h9-10,16H,4-8H2,1-3H3,(H,17,18)/t9-,10+/m0/s1.
What are the key properties of tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid?
tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid has a molecular weight of 262.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68610640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).