tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate

C15H18FNO2 — CID 121333367

IUPACtert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H18FNO2/c1-15(2,3)19-14(18)17-10-4-5-13(17)11-6-8-12(16)9-7-11/h4-9,13H,10H2,1-3H3/t13-/m0/s1
InChIKeyHXJJNRLPKMPVQT-ZDUSSCGKSA-N
MW263.31 g/mol
LogP3.67
Rot. Bonds1

About tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 121333367) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID121333367
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Nametert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H18FNO2/c1-15(2,3)19-14(18)17-10-4-5-13(17)11-6-8-12(16)9-7-11/h4-9,13H,10H2,1-3H3/t13-/m0/s1
InChIKeyHXJJNRLPKMPVQT-ZDUSSCGKSA-N
XLogP3.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate (CID 121333367) is tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C[C@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is HXJJNRLPKMPVQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-15(2,3)19-14(18)17-10-4-5-13(17)11-6-8-12(16)9-7-11/h4-9,13H,10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 263.31 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 121333367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).