2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid

C11H12F3N3O4 — CID 61169033

IUPAC2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(NC1(c2ncc(C(=O)O)[nH]2)CCC1)OCC(F)(F)F
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)5-21-9(20)17-10(2-1-3-10)8-15-4-6(16-8)7(18)19/h4H,1-3,5H2,(H,15,16)(H,17,20)(H,18,19)
InChIKeyNQWLWHNZDPKYRY-UHFFFAOYSA-N
MW307.23 g/mol
LogP1.78
Rot. Bonds4

About 2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid

2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid (PubChem CID 61169033) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid
PubChem CID61169033
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(NC1(c2ncc(C(=O)O)[nH]2)CCC1)OCC(F)(F)F
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)5-21-9(20)17-10(2-1-3-10)8-15-4-6(16-8)7(18)19/h4H,1-3,5H2,(H,15,16)(H,17,20)(H,18,19)
InChIKeyNQWLWHNZDPKYRY-UHFFFAOYSA-N
XLogP1.78
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid (CID 61169033) is 2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid is O=C(NC1(c2ncc(C(=O)O)[nH]2)CCC1)OCC(F)(F)F.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is NQWLWHNZDPKYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c12-11(13,14)5-21-9(20)17-10(2-1-3-10)8-15-4-6(16-8)7(18)19/h4H,1-3,5H2,(H,15,16)(H,17,20)(H,18,19).
What are the key properties of 2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid?
2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 307.23 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 61169033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).