3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid

C10H15F3N2O4 — CID 79801375

IUPAC3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
SMILESCC(NC(=O)N1CCCOCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O4/c1-9(7(16)17,10(11,12)13)14-8(18)15-3-2-5-19-6-4-15/h2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyAYIFUUHQOHNGEJ-UHFFFAOYSA-N
MW284.23 g/mol
LogP0.82
Rot. Bonds2

About 3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid (PubChem CID 79801375) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
PubChem CID79801375
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
SMILESCC(NC(=O)N1CCCOCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O4/c1-9(7(16)17,10(11,12)13)14-8(18)15-3-2-5-19-6-4-15/h2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyAYIFUUHQOHNGEJ-UHFFFAOYSA-N
XLogP0.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 79793601
2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801501
2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789315
3,3,3-trifluoro-2-methyl-2-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]propanoic acid
CID 79789681
4-methyl-4-(morpholine-4-carbonylamino)pentanoic acid
CID 62050012
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789094
4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 76558764
3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid
CID 62967808
3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid
CID 79791519
2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798190
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]morpholine-4-carboxamide
CID 103749296
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)morpholine-4-carboxamide
CID 79152780

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid (CID 79801375) is 3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid is CC(NC(=O)N1CCCOCC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid?
The InChIKey is AYIFUUHQOHNGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c1-9(7(16)17,10(11,12)13)14-8(18)15-3-2-5-19-6-4-15/h2-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid has a molecular weight of 284.23 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 79801375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).