tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate

C15H19NO2 — CID 59001780

IUPACtert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccccc2)C1
InChIInChI=1S/C15H19NO2/c1-15(2,3)18-14(17)16-10-9-13(11-16)12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3
InChIKeyKFLROQSRPRIUMA-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.53
Rot. Bonds1

About tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate

tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 59001780) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID59001780
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccccc2)C1
InChIInChI=1S/C15H19NO2/c1-15(2,3)18-14(17)16-10-9-13(11-16)12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3
InChIKeyKFLROQSRPRIUMA-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate (CID 59001780) is tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is KFLROQSRPRIUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(2,3)18-14(17)16-10-9-13(11-16)12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3.
What are the key properties of tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 59001780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).