2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C10H16F3N3O3 — CID 79801501

IUPAC2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)N1CCCNCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3N3O3/c1-9(7(17)18,10(11,12)13)15-8(19)16-5-2-3-14-4-6-16/h14H,2-6H2,1H3,(H,15,19)(H,17,18)
InChIKeySDLBUJNAHLJQBV-UHFFFAOYSA-N
MW283.25 g/mol
LogP0.40
Rot. Bonds2

About 2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79801501) has the molecular formula C10H16F3N3O3 and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79801501
Molecular FormulaC10H16F3N3O3
Molecular Weight283.25 g/mol
Exact Mass283.11
IUPAC Name2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)N1CCCNCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3N3O3/c1-9(7(17)18,10(11,12)13)15-8(19)16-5-2-3-14-4-6-16/h14H,2-6H2,1H3,(H,15,19)(H,17,18)
InChIKeySDLBUJNAHLJQBV-UHFFFAOYSA-N
XLogP0.40
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 79793601
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
3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid
CID 80550565
N-tert-butylpiperazine-1-carboxamide;hydrochloride
CID 67462166
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789094
2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 79796528
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
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
3,3,3-trifluoro-2-methyl-2-[[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81133598

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79801501) is 2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)N1CCCNCC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is SDLBUJNAHLJQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O3/c1-9(7(17)18,10(11,12)13)15-8(19)16-5-2-3-14-4-6-16/h14H,2-6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 283.25 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79801501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).