2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one

C13H26N2O3 — CID 114164804

IUPAC2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOCCC(C)(O)CNC(C)C(=O)N1CCCC1
InChIInChI=1S/C13H26N2O3/c1-11(12(16)15-7-4-5-8-15)14-10-13(2,17)6-9-18-3/h11,14,17H,4-10H2,1-3H3
InChIKeyBPUUAJUQHDDKEV-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.37
Rot. Bonds7

About 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one

2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 114164804) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID114164804
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOCCC(C)(O)CNC(C)C(=O)N1CCCC1
InChIInChI=1S/C13H26N2O3/c1-11(12(16)15-7-4-5-8-15)14-10-13(2,17)6-9-18-3/h11,14,17H,4-10H2,1-3H3
InChIKeyBPUUAJUQHDDKEV-UHFFFAOYSA-N
XLogP0.37
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-methoxyethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7437225
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 114163658
2-[(4-methoxy-2,2-dimethylbutyl)amino]-1-morpholin-4-ylpropan-1-one
CID 104624292
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 114149934
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 106147291
1-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)propan-1-one
CID 43089165
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pentanoic acid
CID 106249581
2-[[2-hydroxy-3-(2-methoxyethoxy)propyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 106990428
N-[2-methyl-1-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]propan-2-yl]methanesulfonamide
CID 63859159
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-N-prop-2-enylpropanamide
CID 114164663
1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one
CID 106176934
2-[[4-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115579711

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 114164804) is 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one is COCCC(C)(O)CNC(C)C(=O)N1CCCC1.
What is the InChIKey of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is BPUUAJUQHDDKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-11(12(16)15-7-4-5-8-15)14-10-13(2,17)6-9-18-3/h11,14,17H,4-10H2,1-3H3.
What are the key properties of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 258.36 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 114164804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).