tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate

C12H23FN2O2 — CID 59854963

IUPACtert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCN1CC[C@H](N(C)C(=O)OC(C)(C)C)[C@H](F)C1
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)17-11(16)15(5)10-6-7-14(4)8-9(10)13/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyOUPCJCGJKWTVCH-ZJUUUORDSA-N
MW246.33 g/mol
LogP1.90
Rot. Bonds1

About tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate

tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 59854963) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID59854963
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Nametert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCN1CC[C@H](N(C)C(=O)OC(C)(C)C)[C@H](F)C1
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)17-11(16)15(5)10-6-7-14(4)8-9(10)13/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyOUPCJCGJKWTVCH-ZJUUUORDSA-N
XLogP1.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate (CID 59854963) is tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate is CN1CC[C@H](N(C)C(=O)OC(C)(C)C)[C@H](F)C1.
What is the InChIKey of tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is OUPCJCGJKWTVCH-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-12(2,3)17-11(16)15(5)10-6-7-14(4)8-9(10)13/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 246.33 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 59854963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).