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

C18H25NO4 — CID 122207750

IUPACtert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate
SMILESCC(CC1=CC(=O)CCC1)C1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-12(10-13-6-5-7-14(20)11-13)15-8-9-16(21)19(15)17(22)23-18(2,3)4/h8-9,11-12,15H,5-7,10H2,1-4H3
InChIKeyJVEUONDXEBOXSU-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.39
Rot. Bonds3

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

tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate (PubChem CID 122207750) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate
PubChem CID122207750
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate
SMILESCC(CC1=CC(=O)CCC1)C1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-12(10-13-6-5-7-14(20)11-13)15-8-9-16(21)19(15)17(22)23-18(2,3)4/h8-9,11-12,15H,5-7,10H2,1-4H3
InChIKeyJVEUONDXEBOXSU-UHFFFAOYSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate (CID 122207750) is tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate is CC(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)propan-2-yl]-2H-pyrrole-1-carboxylate?
The InChIKey is JVEUONDXEBOXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12(10-13-6-5-7-14(20)11-13)15-8-9-16(21)19(15)17(22)23-18(2,3)4/h8-9,11-12,15H,5-7,10H2,1-4H3.
What are the key properties of tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate?
tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.39, 3 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)propan-2-yl]-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 122207750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).