propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate

C7H9FN2O2 — CID 139436709

IUPACpropan-2-yl 2-fluoro-1H-imidazole-5-carboxylate
SMILESCC(C)OC(=O)c1cnc(F)[nH]1
InChIInChI=1S/C7H9FN2O2/c1-4(2)12-6(11)5-3-9-7(8)10-5/h3-4H,1-2H3,(H,9,10)
InChIKeyBBVWYQCSSRNUHV-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.11
Rot. Bonds2

About propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate

propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate (PubChem CID 139436709) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-fluoro-1H-imidazole-5-carboxylate
PubChem CID139436709
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Namepropan-2-yl 2-fluoro-1H-imidazole-5-carboxylate
SMILESCC(C)OC(=O)c1cnc(F)[nH]1
InChIInChI=1S/C7H9FN2O2/c1-4(2)12-6(11)5-3-9-7(8)10-5/h3-4H,1-2H3,(H,9,10)
InChIKeyBBVWYQCSSRNUHV-UHFFFAOYSA-N
XLogP1.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate
CID 133061244
propan-2-yl 1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 135395771
ethane;propan-2-yl 2-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 143939709
CID 50923065
CID 50923065
propan-2-yl 2,5-difluoropyridine-3-carboxylate
CID 133059569
propan-2-yl pyrazine-2-carboxylate
CID 3022328
propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 112725038
propan-2-yl 3-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 70885158
propan-2-yl 5-amino-2-fluoropyridine-4-carboxylate
CID 133057091
methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate
CID 18934649
propan-2-yl 5-bromopyrimidine-2-carboxylate
CID 133061303
propan-2-yl 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 50923959

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate (CID 139436709) is propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate is CC(C)OC(=O)c1cnc(F)[nH]1.
What is the InChIKey of propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate?
The InChIKey is BBVWYQCSSRNUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-4(2)12-6(11)5-3-9-7(8)10-5/h3-4H,1-2H3,(H,9,10).
What are the key properties of propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate?
propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate has a molecular weight of 172.16 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate is sourced from PubChem (CID 139436709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).