1,4,5-tritert-butyl-3H-pyrrol-2-one

C16H29NO — CID 167679712

IUPAC1,4,5-tritert-butyl-3H-pyrrol-2-one
SMILESCC(C)(C)C1=C(C(C)(C)C)N(C(C)(C)C)C(=O)C1
InChIInChI=1S/C16H29NO/c1-14(2,3)11-10-12(18)17(16(7,8)9)13(11)15(4,5)6/h10H2,1-9H3
InChIKeyPJZSRVAXRKKFEJ-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.36
Rot. Bonds

About 1,4,5-tritert-butyl-3H-pyrrol-2-one

1,4,5-tritert-butyl-3H-pyrrol-2-one (PubChem CID 167679712) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1,4,5-tritert-butyl-3H-pyrrol-2-one.

Molecular Properties

Compound Name1,4,5-tritert-butyl-3H-pyrrol-2-one
PubChem CID167679712
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1,4,5-tritert-butyl-3H-pyrrol-2-one
SMILESCC(C)(C)C1=C(C(C)(C)C)N(C(C)(C)C)C(=O)C1
InChIInChI=1S/C16H29NO/c1-14(2,3)11-10-12(18)17(16(7,8)9)13(11)15(4,5)6/h10H2,1-9H3
InChIKeyPJZSRVAXRKKFEJ-UHFFFAOYSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4-amino-7-tert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
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Frequently Asked Questions

What is the IUPAC name of 1,4,5-tritert-butyl-3H-pyrrol-2-one?
The IUPAC name of 1,4,5-tritert-butyl-3H-pyrrol-2-one (CID 167679712) is 1,4,5-tritert-butyl-3H-pyrrol-2-one.
What is the SMILES notation for 1,4,5-tritert-butyl-3H-pyrrol-2-one?
The canonical SMILES for 1,4,5-tritert-butyl-3H-pyrrol-2-one is CC(C)(C)C1=C(C(C)(C)C)N(C(C)(C)C)C(=O)C1.
What is the InChIKey of 1,4,5-tritert-butyl-3H-pyrrol-2-one?
The InChIKey is PJZSRVAXRKKFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-14(2,3)11-10-12(18)17(16(7,8)9)13(11)15(4,5)6/h10H2,1-9H3.
What are the key properties of 1,4,5-tritert-butyl-3H-pyrrol-2-one?
1,4,5-tritert-butyl-3H-pyrrol-2-one has a molecular weight of 251.41 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-tritert-butyl-3H-pyrrol-2-one is sourced from PubChem (CID 167679712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).