2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid

C12H19F3N2O3 — CID 63720094

IUPAC2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)C1(C(F)(F)F)CCNC1)C(C)(C)C(=O)O
InChIInChI=1S/C12H19F3N2O3/c1-4-17(10(2,3)9(19)20)8(18)11(12(13,14)15)5-6-16-7-11/h16H,4-7H2,1-3H3,(H,19,20)
InChIKeyPIPXWJFFXARRAW-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.24
Rot. Bonds4

About 2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid

2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 63720094) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID63720094
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)C1(C(F)(F)F)CCNC1)C(C)(C)C(=O)O
InChIInChI=1S/C12H19F3N2O3/c1-4-17(10(2,3)9(19)20)8(18)11(12(13,14)15)5-6-16-7-11/h16H,4-7H2,1-3H3,(H,19,20)
InChIKeyPIPXWJFFXARRAW-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-(3-methylpyrrolidine-3-carbonyl)amino]-2-methylpropanoic acid
CID 55164584
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 79380351
2-[carboxymethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 63722046
N-ethyl-N-(2-methoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 55227468
N-(cyclohexylmethyl)-N-methyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709696
N-benzyl-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708224
(3R)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 51647572
N-propyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710571
N-cyclopentyl-N-methyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 55227271
N,N-bis(prop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708749
N-methyl-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63719753
N-[2-(methylamino)-2-oxoethyl]-N-propyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710228

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid (CID 63720094) is 2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid is CCN(C(=O)C1(C(F)(F)F)CCNC1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is PIPXWJFFXARRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-4-17(10(2,3)9(19)20)8(18)11(12(13,14)15)5-6-16-7-11/h16H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid?
2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 296.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 63720094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).