1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid

C12H17FN2O2 — CID 166788663

IUPAC1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid
SMILESCCCNC/C(=C\F)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C12H17FN2O2/c1-2-4-14-7-10(6-13)8-15-5-3-11(9-15)12(16)17/h3,5-6,9,14H,2,4,7-8H2,1H3,(H,16,17)/b10-6+
InChIKeyMSKFVFCAIBPCHF-UXBLZVDNSA-N
MW240.28 g/mol
LogP2.04
Rot. Bonds7

About 1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid

1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid (PubChem CID 166788663) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid
PubChem CID166788663
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid
SMILESCCCNC/C(=C\F)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C12H17FN2O2/c1-2-4-14-7-10(6-13)8-15-5-3-11(9-15)12(16)17/h3,5-6,9,14H,2,4,7-8H2,1H3,(H,16,17)/b10-6+
InChIKeyMSKFVFCAIBPCHF-UXBLZVDNSA-N
XLogP2.04
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid (CID 166788663) is 1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid is CCCNC/C(=C\F)Cn1ccc(C(=O)O)c1.
What is the InChIKey of 1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid?
The InChIKey is MSKFVFCAIBPCHF-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-2-4-14-7-10(6-13)8-15-5-3-11(9-15)12(16)17/h3,5-6,9,14H,2,4,7-8H2,1H3,(H,16,17)/b10-6+.
What are the key properties of 1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid?
1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 166788663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).