4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid

C12H19F3N2O4 — CID 115521401

IUPAC4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
SMILESO=C(NCCCCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)3-1-2-6-16-10(20)17-11(9(18)19)4-7-21-8-5-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeyHNGKWGARIUWDIP-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.65
Rot. Bonds6

About 4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid

4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid (PubChem CID 115521401) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
PubChem CID115521401
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
SMILESO=C(NCCCCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)3-1-2-6-16-10(20)17-11(9(18)19)4-7-21-8-5-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeyHNGKWGARIUWDIP-UHFFFAOYSA-N
XLogP1.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
CID 82943940
3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892666
4-(2-cyclohexylethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292915
3-[3-(methylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893261
4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid
CID 71222479
1-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid
CID 115521710
4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid
CID 106528159
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
CID 115293086
4-(2-phenylethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292784
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
CID 115293281
4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid
CID 104763802
1-(2,2,2-trifluoroethylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 65463687

Frequently Asked Questions

What is the IUPAC name of 4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid (CID 115521401) is 4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid is O=C(NCCCCC(F)(F)F)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid?
The InChIKey is HNGKWGARIUWDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c13-12(14,15)3-1-2-6-16-10(20)17-11(9(18)19)4-7-21-8-5-11/h1-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid?
4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 115521401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).