tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate

C20H29NO4 — CID 122207751

IUPACtert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate
SMILESCCCC(CC1=CC(=O)CCC1)C1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-5-7-15(12-14-8-6-9-16(22)13-14)17-10-11-18(23)21(17)19(24)25-20(2,3)4/h10-11,13,15,17H,5-9,12H2,1-4H3
InChIKeyIPKPMNKGJOZIMT-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate

tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate (PubChem CID 122207751) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate
PubChem CID122207751
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate
SMILESCCCC(CC1=CC(=O)CCC1)C1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-5-7-15(12-14-8-6-9-16(22)13-14)17-10-11-18(23)21(17)19(24)25-20(2,3)4/h10-11,13,15,17H,5-9,12H2,1-4H3
InChIKeyIPKPMNKGJOZIMT-UHFFFAOYSA-N
XLogP4.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate (CID 122207751) is tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate is CCCC(CC1=CC(=O)CCC1)C1C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate?
The InChIKey is IPKPMNKGJOZIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-7-15(12-14-8-6-9-16(22)13-14)17-10-11-18(23)21(17)19(24)25-20(2,3)4/h10-11,13,15,17H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate?
tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 122207751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).