tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid

C11H19F3N2O2 — CID 118512779

IUPACtert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CNC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)16(9(17)18)8-4-7(5-15-6-8)11(12,13)14/h7-8,15H,4-6H2,1-3H3,(H,17,18)/t7-,8+/m0/s1
InChIKeyZGVOIUWONZWTSY-JGVFFNPUSA-N
MW268.28 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid

tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (PubChem CID 118512779) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
PubChem CID118512779
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Nametert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CNC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)16(9(17)18)8-4-7(5-15-6-8)11(12,13)14/h7-8,15H,4-6H2,1-3H3,(H,17,18)/t7-,8+/m0/s1
InChIKeyZGVOIUWONZWTSY-JGVFFNPUSA-N
XLogP2.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (CID 118512779) is tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CNC[C@@H](C(F)(F)F)C1.
What is the InChIKey of tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The InChIKey is ZGVOIUWONZWTSY-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-10(2,3)16(9(17)18)8-4-7(5-15-6-8)11(12,13)14/h7-8,15H,4-6H2,1-3H3,(H,17,18)/t7-,8+/m0/s1.
What are the key properties of tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid has a molecular weight of 268.28 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 118512779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).