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

C12H23FN2O3 — CID 131739672

IUPACtert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(CCO)C[C@H]1F
InChIInChI=1S/C12H23FN2O3/c1-12(2,3)18-11(17)14-10-4-5-15(6-7-16)8-9(10)13/h9-10,16H,4-8H2,1-3H3,(H,14,17)/t9-,10+/m1/s1
InChIKeyGYVVHSXWHBQEFZ-ZJUUUORDSA-N
MW262.32 g/mol
LogP0.92
Rot. Bonds3

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

tert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate (PubChem CID 131739672) has the molecular formula C12H23FN2O3 and a molecular weight of 262.32 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate
PubChem CID131739672
Molecular FormulaC12H23FN2O3
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Nametert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(CCO)C[C@H]1F
InChIInChI=1S/C12H23FN2O3/c1-12(2,3)18-11(17)14-10-4-5-15(6-7-16)8-9(10)13/h9-10,16H,4-8H2,1-3H3,(H,14,17)/t9-,10+/m1/s1
InChIKeyGYVVHSXWHBQEFZ-ZJUUUORDSA-N
XLogP0.92
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate (CID 131739672) is tert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(CCO)C[C@H]1F.
What is the InChIKey of tert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate?
The InChIKey is GYVVHSXWHBQEFZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23FN2O3/c1-12(2,3)18-11(17)14-10-4-5-15(6-7-16)8-9(10)13/h9-10,16H,4-8H2,1-3H3,(H,14,17)/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate?
tert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate has a molecular weight of 262.32 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 131739672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).