3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid

C9H13F3N2O3 — CID 79793601

IUPAC3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
SMILESCC(NC(=O)N1CCCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-8(6(15)16,9(10,11)12)13-7(17)14-4-2-3-5-14/h2-5H2,1H3,(H,13,17)(H,15,16)
InChIKeyQULQZXHWAJXZJH-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.20
Rot. Bonds2

About 3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid (PubChem CID 79793601) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
PubChem CID79793601
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
SMILESCC(NC(=O)N1CCCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-8(6(15)16,9(10,11)12)13-7(17)14-4-2-3-5-14/h2-5H2,1H3,(H,13,17)(H,15,16)
InChIKeyQULQZXHWAJXZJH-UHFFFAOYSA-N
XLogP1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801501
3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
CID 79801375
2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789315
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789094
2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801729
2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798190
3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid
CID 116635696
3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 79791708
2-(azepane-1-carbonylamino)-2-methylbutanoic acid
CID 79793590
2-(azepane-1-carbonylamino)-2-methylpentanoic acid
CID 61188531
N-(3-hydroxy-2,3-dimethylbutan-2-yl)pyrrolidine-1-carboxamide
CID 104594555
3-methyl-3-(pyrrolidine-1-carbonylamino)butanoic acid
CID 64700424

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid (CID 79793601) is 3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid is CC(NC(=O)N1CCCC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid?
The InChIKey is QULQZXHWAJXZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-8(6(15)16,9(10,11)12)13-7(17)14-4-2-3-5-14/h2-5H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid has a molecular weight of 254.21 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid is sourced from PubChem (CID 79793601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).