1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone

C10H17NO — CID 89211228

IUPAC1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone
SMILESCC(=O)C1=CC(C(C)(C)C)CN1
InChIInChI=1S/C10H17NO/c1-7(12)9-5-8(6-11-9)10(2,3)4/h5,8,11H,6H2,1-4H3
InChIKeyXCERDAUDLGMSLW-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.72
Rot. Bonds1

About 1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone

1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone (PubChem CID 89211228) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone
PubChem CID89211228
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone
SMILESCC(=O)C1=CC(C(C)(C)C)CN1
InChIInChI=1S/C10H17NO/c1-7(12)9-5-8(6-11-9)10(2,3)4/h5,8,11H,6H2,1-4H3
InChIKeyXCERDAUDLGMSLW-UHFFFAOYSA-N
XLogP1.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone?
The IUPAC name of 1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone (CID 89211228) is 1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone is CC(=O)C1=CC(C(C)(C)C)CN1.
What is the InChIKey of 1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone?
The InChIKey is XCERDAUDLGMSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-7(12)9-5-8(6-11-9)10(2,3)4/h5,8,11H,6H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone?
1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone has a molecular weight of 167.25 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone is sourced from PubChem (CID 89211228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).