2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H20F3N3O3 — CID 79788868

IUPAC2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(C)CC1CCCN1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3N3O3/c1-11(9(19)20,12(13,14)15)16-10(21)18-6-4-5-8(18)7-17(2)3/h8H,4-7H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyGTEZEHFULMLIHK-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.13
Rot. Bonds4

About 2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788868) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788868
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(C)CC1CCCN1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3N3O3/c1-11(9(19)20,12(13,14)15)16-10(21)18-6-4-5-8(18)7-17(2)3/h8H,4-7H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyGTEZEHFULMLIHK-UHFFFAOYSA-N
XLogP1.13
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788868) is 2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CN(C)CC1CCCN1C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is GTEZEHFULMLIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-11(9(19)20,12(13,14)15)16-10(21)18-6-4-5-8(18)7-17(2)3/h8H,4-7H2,1-3H3,(H,16,21)(H,19,20).
What are the key properties of 2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 311.30 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).