3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid

C12H19F3N2O3 — CID 65224334

IUPAC3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)C1(C(F)(F)F)CCNC1)C(=O)O
InChIInChI=1S/C12H19F3N2O3/c1-7(2)8(9(18)19)5-17-10(20)11(12(13,14)15)3-4-16-6-11/h7-8,16H,3-6H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyPWONEAIMSXHDMM-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.00
Rot. Bonds5

About 3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid

3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid (PubChem CID 65224334) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid
PubChem CID65224334
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)C1(C(F)(F)F)CCNC1)C(=O)O
InChIInChI=1S/C12H19F3N2O3/c1-7(2)8(9(18)19)5-17-10(20)11(12(13,14)15)3-4-16-6-11/h7-8,16H,3-6H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyPWONEAIMSXHDMM-UHFFFAOYSA-N
XLogP1.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid (CID 65224334) is 3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid is CC(C)C(CNC(=O)C1(C(F)(F)F)CCNC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid?
The InChIKey is PWONEAIMSXHDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-7(2)8(9(18)19)5-17-10(20)11(12(13,14)15)3-4-16-6-11/h7-8,16H,3-6H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid?
3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid has a molecular weight of 296.29 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65224334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).