2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate

C12H17F3N2O3 — CID 61490592

IUPAC2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCC(C)n1cc(N)cc1C(=O)OCCOCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-8(2)17-6-9(16)5-10(17)11(18)20-4-3-19-7-12(13,14)15/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyNXLGPISQCRXARJ-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.39
Rot. Bonds6

About 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate

2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate (PubChem CID 61490592) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
PubChem CID61490592
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCC(C)n1cc(N)cc1C(=O)OCCOCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-8(2)17-6-9(16)5-10(17)11(18)20-4-3-19-7-12(13,14)15/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyNXLGPISQCRXARJ-UHFFFAOYSA-N
XLogP2.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61316444
ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 45089372
4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61310055
2-cyclobutylethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 114157735
3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61491739
[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 62626979
2-(4-methylpiperazin-1-yl)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 82888463
3-pyrrolidin-1-ylpropyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61494361
2-(1-methylimidazol-2-yl)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 114531057
[3-(cyclopropylamino)-3-oxopropyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 62627964
[2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61485933
[2-[cyclopropyl(ethyl)amino]-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61488584

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate (CID 61490592) is 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate is CC(C)n1cc(N)cc1C(=O)OCCOCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The InChIKey is NXLGPISQCRXARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-8(2)17-6-9(16)5-10(17)11(18)20-4-3-19-7-12(13,14)15/h5-6,8H,3-4,7,16H2,1-2H3.
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate has a molecular weight of 294.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 61490592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).