1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone

C14H27NO — CID 122535024

IUPAC1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone
SMILESCC(=O)C1CC(C(C)(C)C)C(C(C)(C)C)N1
InChIInChI=1S/C14H27NO/c1-9(16)11-8-10(13(2,3)4)12(15-11)14(5,6)7/h10-12,15H,8H2,1-7H3
InChIKeyFGQVDVWSVWVTNJ-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.01
Rot. Bonds1

About 1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone

1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone (PubChem CID 122535024) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone
PubChem CID122535024
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone
SMILESCC(=O)C1CC(C(C)(C)C)C(C(C)(C)C)N1
InChIInChI=1S/C14H27NO/c1-9(16)11-8-10(13(2,3)4)12(15-11)14(5,6)7/h10-12,15H,8H2,1-7H3
InChIKeyFGQVDVWSVWVTNJ-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59050222
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2-tert-butyl-7-azabicyclo[2.2.1]heptane
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methyl N-(2-tert-butylcyclopropyl)carbamate
CID 176792814
1-[5-(methylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]ethanone
CID 163957368
1-[(2S)-4-hydroxypyrrolidin-2-yl]ethanone
CID 154429079
ethane;1-(5-methylpyrrolidin-2-yl)ethanone
CID 145078536
acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol
CID 53446928
3-tert-butylcyclobutane-1,2-diol
CID 12791413
4,6-ditert-butylcyclohexane-1,3-diol
CID 169017952
1-[(1R,4S)-3-azabicyclo[4.1.0]heptan-4-yl]ethanone
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CID 23523876

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone?
The IUPAC name of 1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone (CID 122535024) is 1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone.
What is the SMILES notation for 1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone?
The canonical SMILES for 1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone is CC(=O)C1CC(C(C)(C)C)C(C(C)(C)C)N1.
What is the InChIKey of 1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone?
The InChIKey is FGQVDVWSVWVTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-9(16)11-8-10(13(2,3)4)12(15-11)14(5,6)7/h10-12,15H,8H2,1-7H3.
What are the key properties of 1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone?
1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone has a molecular weight of 225.38 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone is sourced from PubChem (CID 122535024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).