tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate

C12H19F3N2O4 — CID 58865907

IUPACtert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](O)CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)16-7-4-8(18)6-17(5-7)9(19)12(13,14)15/h7-8,18H,4-6H2,1-3H3,(H,16,20)/t7-,8+/m0/s1
InChIKeyKGNMFNQVXAVQLP-JGVFFNPUSA-N
MW312.29 g/mol
LogP1.04
Rot. Bonds1

About tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate (PubChem CID 58865907) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
PubChem CID58865907
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Nametert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](O)CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)16-7-4-8(18)6-17(5-7)9(19)12(13,14)15/h7-8,18H,4-6H2,1-3H3,(H,16,20)/t7-,8+/m0/s1
InChIKeyKGNMFNQVXAVQLP-JGVFFNPUSA-N
XLogP1.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate (CID 58865907) is tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)CN(C(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
The InChIKey is KGNMFNQVXAVQLP-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)16-7-4-8(18)6-17(5-7)9(19)12(13,14)15/h7-8,18H,4-6H2,1-3H3,(H,16,20)/t7-,8+/m0/s1.
What are the key properties of tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate has a molecular weight of 312.29 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 58865907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).