3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid

C12H19F3N2O4 — CID 116635696

IUPAC3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(NC(=O)N1CCCCCC1CO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(9(19)20,12(13,14)15)16-10(21)17-6-4-2-3-5-8(17)7-18/h8,18H,2-7H2,1H3,(H,16,21)(H,19,20)
InChIKeyYEDJWPDGZSIPKW-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.34
Rot. Bonds3

About 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 116635696) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid
PubChem CID116635696
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(NC(=O)N1CCCCCC1CO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(9(19)20,12(13,14)15)16-10(21)17-6-4-2-3-5-8(17)7-18/h8,18H,2-7H2,1H3,(H,16,21)(H,19,20)
InChIKeyYEDJWPDGZSIPKW-UHFFFAOYSA-N
XLogP1.34
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801729
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788868
2-ethyl-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 79804147
2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
CID 61409614
3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 79791708
3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 79793601
2-[(2-ethylpiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 61267134
2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
CID 113441850
2-[1-(tert-butylcarbamoyl)piperidin-2-yl]acetic acid
CID 61010694
(2R)-2-(hydroxymethyl)-N-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]pyrrolidine-1-carboxamide
CID 97306489
(2R)-2-(hydroxymethyl)-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)pyrrolidine-1-carboxamide
CID 75484952
4-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 62049062

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid (CID 116635696) is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid is CC(NC(=O)N1CCCCCC1CO)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is YEDJWPDGZSIPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(9(19)20,12(13,14)15)16-10(21)17-6-4-2-3-5-8(17)7-18/h8,18H,2-7H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 116635696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).