methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate

C6H8FNO2 — CID 101081490

IUPACmethyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=CNC(F)C1
InChIInChI=1S/C6H8FNO2/c1-10-6(9)4-2-5(7)8-3-4/h3,5,8H,2H2,1H3
InChIKeyZZPDDPYTLLQIGI-UHFFFAOYSA-N
MW145.13 g/mol
LogP0.33
Rot. Bonds1

About methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate

methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate (PubChem CID 101081490) has the molecular formula C6H8FNO2 and a molecular weight of 145.13 g/mol. Its IUPAC name is methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate
PubChem CID101081490
Molecular FormulaC6H8FNO2
Molecular Weight145.13 g/mol
Exact Mass145.05
IUPAC Namemethyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=CNC(F)C1
InChIInChI=1S/C6H8FNO2/c1-10-6(9)4-2-5(7)8-3-4/h3,5,8H,2H2,1H3
InChIKeyZZPDDPYTLLQIGI-UHFFFAOYSA-N
XLogP0.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.13
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate?
The IUPAC name of methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate (CID 101081490) is methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate is COC(=O)C1=CNC(F)C1.
What is the InChIKey of methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate?
The InChIKey is ZZPDDPYTLLQIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO2/c1-10-6(9)4-2-5(7)8-3-4/h3,5,8H,2H2,1H3.
What are the key properties of methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate?
methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate has a molecular weight of 145.13 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2,3-dihydro-1H-pyrrole-4-carboxylate is sourced from PubChem (CID 101081490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).