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

C12H18F3N2O4- — CID 154301722

IUPAC(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)C1[C@H](O)[C@H](CNC(=O)C(F)(F)F)CN1C(=O)[O-]
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)8-7(18)6(5-17(8)10(20)21)4-16-9(19)12(13,14)15/h6-8,18H,4-5H2,1-3H3,(H,16,19)(H,20,21)/p-1/t6-,7-,8?/m1/s1
InChIKeyROFAUSVQEYQYFC-GCJDJSOWSA-M
MW311.28 g/mol
LogP-0.28
Rot. Bonds2

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

(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 154301722) has the molecular formula C12H18F3N2O4- and a molecular weight of 311.28 g/mol. Its IUPAC name is (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID154301722
Molecular FormulaC12H18F3N2O4-
Molecular Weight311.28 g/mol
Exact Mass311.12
IUPAC Name(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)C1[C@H](O)[C@H](CNC(=O)C(F)(F)F)CN1C(=O)[O-]
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)8-7(18)6(5-17(8)10(20)21)4-16-9(19)12(13,14)15/h6-8,18H,4-5H2,1-3H3,(H,16,19)(H,20,21)/p-1/t6-,7-,8?/m1/s1
InChIKeyROFAUSVQEYQYFC-GCJDJSOWSA-M
XLogP-0.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate (CID 154301722) is (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)C1[C@H](O)[C@H](CNC(=O)C(F)(F)F)CN1C(=O)[O-].
What is the InChIKey of (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ROFAUSVQEYQYFC-GCJDJSOWSA-M. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(2,3)8-7(18)6(5-17(8)10(20)21)4-16-9(19)12(13,14)15/h6-8,18H,4-5H2,1-3H3,(H,16,19)(H,20,21)/p-1/t6-,7-,8?/m1/s1.
What are the key properties of (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 311.28 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154301722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).