2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one

C11H21NO — CID 77436471

IUPAC2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC(C(=O)N1CCCC1)C(C)(C)C
InChIInChI=1S/C11H21NO/c1-9(11(2,3)4)10(13)12-7-5-6-8-12/h9H,5-8H2,1-4H3
InChIKeyAGGJXZNJAJMFLE-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.29
Rot. Bonds1

About 2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one

2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 77436471) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID77436471
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC(C(=O)N1CCCC1)C(C)(C)C
InChIInChI=1S/C11H21NO/c1-9(11(2,3)4)10(13)12-7-5-6-8-12/h9H,5-8H2,1-4H3
InChIKeyAGGJXZNJAJMFLE-UHFFFAOYSA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2,3,3-trimethyl-1-piperazin-1-ylbutan-1-one
CID 59979591
1-(4-aminopiperidin-1-yl)-2,3,3-trimethylbutan-1-one
CID 119374050
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 131007907
2,3,3-trimethyl-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119543962
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]propanamide
CID 110348620
1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 165475727
2-amino-3,3-dimethyl-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)butanamide
CID 113288460

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one (CID 77436471) is 2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one is CC(C(=O)N1CCCC1)C(C)(C)C.
What is the InChIKey of 2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is AGGJXZNJAJMFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-9(11(2,3)4)10(13)12-7-5-6-8-12/h9H,5-8H2,1-4H3.
What are the key properties of 2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one?
2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 183.29 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 77436471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).