4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid

C10H12FNO4 — CID 172556704

IUPAC4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(F)cc1C(=O)O
InChIInChI=1S/C10H12FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyPFFNHZWVCZUFME-UHFFFAOYSA-N
MW229.21 g/mol
LogP2.11
Rot. Bonds1

About 4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid

4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid (PubChem CID 172556704) has the molecular formula C10H12FNO4 and a molecular weight of 229.21 g/mol. Its IUPAC name is 4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid
PubChem CID172556704
Molecular FormulaC10H12FNO4
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(F)cc1C(=O)O
InChIInChI=1S/C10H12FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyPFFNHZWVCZUFME-UHFFFAOYSA-N
XLogP2.11
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate
CID 141051482
ditert-butyl 4-chloropyrrole-1,2-dicarboxylate
CID 133063086
4-fluoro-1-methylpyrrole-2-carboxylic acid
CID 84648823
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 2,4-dihydroxypyrrole-1-carboxylate
CID 91283692
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
CID 139090230
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid (CID 172556704) is 4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid is CC(C)(C)OC(=O)n1cc(F)cc1C(=O)O.
What is the InChIKey of 4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid?
The InChIKey is PFFNHZWVCZUFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid?
4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid has a molecular weight of 229.21 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 172556704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).