1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one

C13H24N2O — CID 103072380

IUPAC1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one
SMILESC=C(CNC(C)(C)C)CN1CC(C)CC1=O
InChIInChI=1S/C13H24N2O/c1-10-6-12(16)15(8-10)9-11(2)7-14-13(3,4)5/h10,14H,2,6-9H2,1,3-5H3
InChIKeyOTKHGHQZURQBTR-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.80
Rot. Bonds4

About 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one

1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one (PubChem CID 103072380) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one
PubChem CID103072380
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one
SMILESC=C(CNC(C)(C)C)CN1CC(C)CC1=O
InChIInChI=1S/C13H24N2O/c1-10-6-12(16)15(8-10)9-11(2)7-14-13(3,4)5/h10,14H,2,6-9H2,1,3-5H3
InChIKeyOTKHGHQZURQBTR-UHFFFAOYSA-N
XLogP1.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-(2-oxopropyl)pyrrolidin-2-one
CID 63100384
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one
CID 103072519
methyl 2-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]acetate
CID 170372389
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one
CID 103072525
N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine
CID 103070728
N-(2-hydroxyethyl)-2-(4-methyl-2-oxopyrrolidin-1-yl)acetamide
CID 63100713
1-(2-hydroxyethyl)-4-methylpyrrolidin-2-one
CID 63100627
(4R)-1-(2-hydroxyethyl)-4-methylpyrrolidin-2-one
CID 170372384
2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103073122
1-(2-ethenyliminobut-3-enyl)-4-methylpyrrolidin-2-one
CID 170582867
1-[2-[(cyclopropylamino)methyl]prop-2-enyl]-4-propan-2-ylpyrrolidin-2-one
CID 103072989
N-tert-butyl-2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]prop-2-en-1-amine
CID 103071485

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one (CID 103072380) is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one is C=C(CNC(C)(C)C)CN1CC(C)CC1=O.
What is the InChIKey of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one?
The InChIKey is OTKHGHQZURQBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-10-6-12(16)15(8-10)9-11(2)7-14-13(3,4)5/h10,14H,2,6-9H2,1,3-5H3.
What are the key properties of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one?
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one has a molecular weight of 224.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 103072380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).