tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate

C12H19F3N2O4 — CID 59026113

IUPACtert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CNC(=O)C(F)(F)F)[C@H](O)C1
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)17-5-7(8(18)6-17)4-16-9(19)12(13,14)15/h7-8,18H,4-6H2,1-3H3,(H,16,19)/t7-,8+/m0/s1
InChIKeyUQUKCWCPVUGGDH-JGVFFNPUSA-N
MW312.29 g/mol
LogP0.89
Rot. Bonds2

About tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 59026113) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID59026113
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CNC(=O)C(F)(F)F)[C@H](O)C1
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)17-5-7(8(18)6-17)4-16-9(19)12(13,14)15/h7-8,18H,4-6H2,1-3H3,(H,16,19)/t7-,8+/m0/s1
InChIKeyUQUKCWCPVUGGDH-JGVFFNPUSA-N
XLogP0.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate (CID 59026113) is tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CNC(=O)C(F)(F)F)[C@H](O)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UQUKCWCPVUGGDH-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)17-5-7(8(18)6-17)4-16-9(19)12(13,14)15/h7-8,18H,4-6H2,1-3H3,(H,16,19)/t7-,8+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 312.29 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59026113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).