4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C11H20F3N5O2 — CID 104858960

IUPAC4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC(C)(C(N)=NO)N1CCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N5O2/c1-10(2,8(15)17-21)19-5-3-18(4-6-19)9(20)16-7-11(12,13)14/h21H,3-7H2,1-2H3,(H2,15,17)(H,16,20)
InChIKeyYSHSUESORKHUQO-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.40
Rot. Bonds3

About 4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 104858960) has the molecular formula C11H20F3N5O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is 4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID104858960
Molecular FormulaC11H20F3N5O2
Molecular Weight311.31 g/mol
Exact Mass311.16
IUPAC Name4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC(C)(C(N)=NO)N1CCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N5O2/c1-10(2,8(15)17-21)19-5-3-18(4-6-19)9(20)16-7-11(12,13)14/h21H,3-7H2,1-2H3,(H2,15,17)(H,16,20)
InChIKeyYSHSUESORKHUQO-UHFFFAOYSA-N
XLogP0.40
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-Amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858932
1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
CID 104858933
4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 104858957
4-(1-amino-1-hydroxyiminopropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 104858958
4-(1-amino-1-hydroxyiminobutan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 104858959
4-(1-amino-1-imino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 116013641
4-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 55202368
4-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-N-ethylpiperazine-1-carboxamide
CID 55202369
4-[(1Z)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-N-propylpiperazine-1-carboxamide
CID 55202754
4-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-tert-butylpiperazine-1-carboxamide
CID 55203109
4-(1-amino-1-hydroxyiminopropan-2-yl)-N-propan-2-ylpiperazine-1-carboxamide
CID 76174831
4-(1-amino-1-hydroxyiminopropan-2-yl)-N-ethylpiperazine-1-carboxamide
CID 76174832

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 104858960) is 4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CC(C)(C(N)=NO)N1CCN(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is YSHSUESORKHUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N5O2/c1-10(2,8(15)17-21)19-5-3-18(4-6-19)9(20)16-7-11(12,13)14/h21H,3-7H2,1-2H3,(H2,15,17)(H,16,20).
What are the key properties of 4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 311.31 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 104858960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).