5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid

C13H19FN2O4 — CID 175390386

IUPAC5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid
SMILESCC(Cn1cc(C(=O)O)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19FN2O4/c1-8(15-12(19)20-13(2,3)4)6-16-7-9(11(17)18)5-10(16)14/h5,7-8H,6H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyDXYBDBPKSBICAG-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.24
Rot. Bonds4

About 5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid

5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid (PubChem CID 175390386) has the molecular formula C13H19FN2O4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid
PubChem CID175390386
Molecular FormulaC13H19FN2O4
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid
SMILESCC(Cn1cc(C(=O)O)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19FN2O4/c1-8(15-12(19)20-13(2,3)4)6-16-7-9(11(17)18)5-10(16)14/h5,7-8H,6H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyDXYBDBPKSBICAG-UHFFFAOYSA-N
XLogP2.24
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate
CID 167442348
5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid
CID 175531121
methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylate
CID 167472218
1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid
CID 175531214
tert-butyl N-[(2S)-1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 54119275
tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 22612704
tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate
CID 54047981
tert-butyl N-[(2S)-1-(5-fluoro-6-methyl-2,3-dihydroindol-1-yl)propan-2-yl]carbamate
CID 70159519
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-4-carboxylate
CID 167225515
tert-butyl N-[1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
CID 22612719
tert-butyl N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]carbamate
CID 63789574
tert-butyl N-[(2S)-1-morpholin-4-ylpropan-2-yl]carbamate
CID 58441909

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid (CID 175390386) is 5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid is CC(Cn1cc(C(=O)O)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid?
The InChIKey is DXYBDBPKSBICAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4/c1-8(15-12(19)20-13(2,3)4)6-16-7-9(11(17)18)5-10(16)14/h5,7-8H,6H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid?
5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid has a molecular weight of 286.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 175390386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).