tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate

C15H19NO2 — CID 58641264

IUPACtert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(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/h4-9H,10-11H2,1-3H3
InChIKeyTUTCDVGISJWBMV-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.32
Rot. Bonds1

About tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 58641264) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID58641264
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(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/h4-9H,10-11H2,1-3H3
InChIKeyTUTCDVGISJWBMV-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[3-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258
tert-butyl 3-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dihydropyrrole-1-carboxylate
CID 172585205
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 169078999
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 11345968
tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339499
tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate (CID 58641264) is tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is TUTCDVGISJWBMV-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/h4-9H,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 3.32, 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-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 58641264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).