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

C12H19F3N2O4 — CID 87479004

IUPAC(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
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)/t6-,7-,8?/m1/s1
InChIKeyROFAUSVQEYQYFC-GCJDJSOWSA-N
MW312.29 g/mol
LogP1.05
Rot. Bonds2

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

(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 87479004) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID87479004
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
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)/t6-,7-,8?/m1/s1
InChIKeyROFAUSVQEYQYFC-GCJDJSOWSA-N
XLogP1.05
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-carboxylic acid?
The IUPAC name of (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid (CID 87479004) is (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid 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-carboxylic acid?
The InChIKey is ROFAUSVQEYQYFC-GCJDJSOWSA-N. 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)/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-carboxylic acid?
(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 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-carboxylic acid is sourced from PubChem (CID 87479004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).