1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid

C14H19FN2O4 — CID 166783871

IUPAC1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=CF)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C14H19FN2O4/c1-14(2,3)21-13(20)16-7-10(6-15)8-17-5-4-11(9-17)12(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyHODJKXMENWQVNT-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.56
Rot. Bonds5

About 1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid

1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid (PubChem CID 166783871) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid
PubChem CID166783871
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=CF)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C14H19FN2O4/c1-14(2,3)21-13(20)16-7-10(6-15)8-17-5-4-11(9-17)12(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyHODJKXMENWQVNT-UHFFFAOYSA-N
XLogP2.56
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid (CID 166783871) is 1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid is CC(C)(C)OC(=O)NCC(=CF)Cn1ccc(C(=O)O)c1.
What is the InChIKey of 1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid?
The InChIKey is HODJKXMENWQVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-14(2,3)21-13(20)16-7-10(6-15)8-17-5-4-11(9-17)12(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid?
1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid has a molecular weight of 298.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 166783871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).