tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid

C12H23FN2O2 — CID 69297544

IUPACtert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid
SMILESCN1CC[C@@H](CN(C(=O)O)C(C)(C)C)[C@@H](F)C1
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)15(11(16)17)7-9-5-6-14(4)8-10(9)13/h9-10H,5-8H2,1-4H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyCEPMEPJMFRHBHQ-UWVGGRQHSA-N
MW246.33 g/mol
LogP2.05
Rot. Bonds2

About tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid

tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid (PubChem CID 69297544) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid
PubChem CID69297544
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Nametert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid
SMILESCN1CC[C@@H](CN(C(=O)O)C(C)(C)C)[C@@H](F)C1
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)15(11(16)17)7-9-5-6-14(4)8-10(9)13/h9-10H,5-8H2,1-4H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyCEPMEPJMFRHBHQ-UWVGGRQHSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid (CID 69297544) is tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid is CN1CC[C@@H](CN(C(=O)O)C(C)(C)C)[C@@H](F)C1.
What is the InChIKey of tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid?
The InChIKey is CEPMEPJMFRHBHQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-12(2,3)15(11(16)17)7-9-5-6-14(4)8-10(9)13/h9-10H,5-8H2,1-4H3,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid?
tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid has a molecular weight of 246.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 69297544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).