3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one

C12H24N2O2 — CID 106113674

IUPAC3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one
SMILESCOC(CN)C(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C12H24N2O2/c1-12(2,3)9-5-6-14(8-9)11(15)10(7-13)16-4/h9-10H,5-8,13H2,1-4H3
InChIKeyIRFLVYWSWWKSTJ-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.85
Rot. Bonds3

About 3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one

3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one (PubChem CID 106113674) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one
PubChem CID106113674
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one
SMILESCOC(CN)C(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C12H24N2O2/c1-12(2,3)9-5-6-14(8-9)11(15)10(7-13)16-4/h9-10H,5-8,13H2,1-4H3
InChIKeyIRFLVYWSWWKSTJ-UHFFFAOYSA-N
XLogP0.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
CID 106111138
2-(aminomethyl)-1-(3-tert-butylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one
CID 107472687
3-amino-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
CID 106111292
3-amino-2-methoxy-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 106114088
3-amino-1-[4-(diethylamino)piperidin-1-yl]-2-methoxypropan-1-one
CID 114145012
3-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-methoxypropan-1-one
CID 106113073
3-amino-1-(3-ethoxypiperidin-1-yl)-2-methoxypropan-1-one
CID 106112639
3-amino-1-(2,6-dimethylmorpholin-4-yl)-2-methoxypropan-1-one
CID 106110973
4-(3-amino-2-methoxypropanoyl)morpholine-2-carboxylic acid
CID 106112662
3-amino-2-methoxy-1-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]propan-1-one
CID 106112209
3-amino-2-methoxy-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 106111361
1-(4-aminopiperidin-1-yl)-2-methoxybutan-1-one
CID 119374175

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one?
The IUPAC name of 3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one (CID 106113674) is 3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one.
What is the SMILES notation for 3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one?
The canonical SMILES for 3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one is COC(CN)C(=O)N1CCC(C(C)(C)C)C1.
What is the InChIKey of 3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one?
The InChIKey is IRFLVYWSWWKSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-12(2,3)9-5-6-14(8-9)11(15)10(7-13)16-4/h9-10H,5-8,13H2,1-4H3.
What are the key properties of 3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one?
3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one has a molecular weight of 228.34 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-tert-butylpyrrolidin-1-yl)-2-methoxypropan-1-one is sourced from PubChem (CID 106113674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).