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

C12H19F3N2O3 — CID 86616786

IUPAC(3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](CNC(=O)C(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)8-7(4-5-17(8)10(19)20)6-16-9(18)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,18)(H,19,20)/t7-,8?/m0/s1
InChIKeyCCPZKFBITDAUDH-JAMMHHFISA-N
MW296.29 g/mol
LogP2.08
Rot. Bonds2

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

(3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 86616786) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID86616786
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name(3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](CNC(=O)C(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)8-7(4-5-17(8)10(19)20)6-16-9(18)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,18)(H,19,20)/t7-,8?/m0/s1
InChIKeyCCPZKFBITDAUDH-JAMMHHFISA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid (CID 86616786) is (3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@H](CNC(=O)C(F)(F)F)CCN1C(=O)O.
What is the InChIKey of (3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CCPZKFBITDAUDH-JAMMHHFISA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-11(2,3)8-7(4-5-17(8)10(19)20)6-16-9(18)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,18)(H,19,20)/t7-,8?/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid?
(3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 86616786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).