4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid

C12H19F3N2O4 — CID 120874267

IUPAC4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)N1CCC(O)(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-10(2,8(18)19)3-5-16-9(20)17-6-4-11(21,7-17)12(13,14)15/h21H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyNNIUGKDNEAWDRT-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.20
Rot. Bonds4

About 4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid

4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid (PubChem CID 120874267) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid
PubChem CID120874267
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)N1CCC(O)(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-10(2,8(18)19)3-5-16-9(20)17-6-4-11(21,7-17)12(13,14)15/h21H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyNNIUGKDNEAWDRT-UHFFFAOYSA-N
XLogP1.20
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 120874268
3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbohydrazide
CID 130524196
3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 68965543
3-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115428947
2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 99698290
N-ethyl-4-hydroxy-4-(trifluoromethyl)azepane-1-carboxamide
CID 112737624
1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 113241011
1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,2-dimethylbutan-1-one
CID 113341327
1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226701
1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 118219117
3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 119333364
methyl 2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]acetate
CID 143745395

Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid (CID 120874267) is 4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid is CC(C)(CCNC(=O)N1CCC(O)(C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is NNIUGKDNEAWDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-10(2,8(18)19)3-5-16-9(20)17-6-4-11(21,7-17)12(13,14)15/h21H,3-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid?
4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 120874267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).