tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate

C15H17ClFNO2 — CID 58641400

IUPACtert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2cc(F)ccc2Cl)C1
InChIInChI=1S/C15H17ClFNO2/c1-15(2,3)20-14(19)18-7-6-10(9-18)12-8-11(17)4-5-13(12)16/h4-8,10H,9H2,1-3H3
InChIKeyRIAATTFPYMSEDZ-UHFFFAOYSA-N
MW297.76 g/mol
LogP4.33
Rot. Bonds1

About tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate

tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate (PubChem CID 58641400) has the molecular formula C15H17ClFNO2 and a molecular weight of 297.76 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate
PubChem CID58641400
Molecular FormulaC15H17ClFNO2
Molecular Weight297.76 g/mol
Exact Mass297.09
IUPAC Nametert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2cc(F)ccc2Cl)C1
InChIInChI=1S/C15H17ClFNO2/c1-15(2,3)20-14(19)18-7-6-10(9-18)12-8-11(17)4-5-13(12)16/h4-8,10H,9H2,1-3H3
InChIKeyRIAATTFPYMSEDZ-UHFFFAOYSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate (CID 58641400) is tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(c2cc(F)ccc2Cl)C1.
What is the InChIKey of tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is RIAATTFPYMSEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO2/c1-15(2,3)20-14(19)18-7-6-10(9-18)12-8-11(17)4-5-13(12)16/h4-8,10H,9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 297.76 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-5-fluorophenyl)-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 58641400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).