2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C13H21F3N2O3 — CID 79789315

IUPAC2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC1CCCN(C(=O)NC(C)(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-3-9-5-4-7-18(8-6-9)11(21)17-12(2,10(19)20)13(14,15)16/h9H,3-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyMRQFHPQXGVALJZ-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.61
Rot. Bonds3

About 2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79789315) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79789315
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC1CCCN(C(=O)NC(C)(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-3-9-5-4-7-18(8-6-9)11(21)17-12(2,10(19)20)13(14,15)16/h9H,3-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyMRQFHPQXGVALJZ-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 79793601
3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821966
2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801501
N,4-diethylazepane-1-carboxamide
CID 89043568
3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
CID 79801375
2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801729
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789094
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788868
3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 79791708
3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 66166177
2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798190
3-(4-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821371

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79789315) is 2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCC1CCCN(C(=O)NC(C)(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is MRQFHPQXGVALJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-9-5-4-7-18(8-6-9)11(21)17-12(2,10(19)20)13(14,15)16/h9H,3-8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 310.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79789315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).