2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one

C12H24N2O2S — CID 114163658

IUPAC2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCSCC(C)(O)CNC(C)C(=O)N1CCCC1
InChIInChI=1S/C12H24N2O2S/c1-10(11(15)14-6-4-5-7-14)13-8-12(2,16)9-17-3/h10,13,16H,4-9H2,1-3H3
InChIKeyRXBALPXMSRQENO-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.70
Rot. Bonds6

About 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one

2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 114163658) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID114163658
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCSCC(C)(O)CNC(C)C(=O)N1CCCC1
InChIInChI=1S/C12H24N2O2S/c1-10(11(15)14-6-4-5-7-14)13-8-12(2,16)9-17-3/h10,13,16H,4-9H2,1-3H3
InChIKeyRXBALPXMSRQENO-UHFFFAOYSA-N
XLogP0.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 114164804
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 114149934
1-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)propan-1-one
CID 43089165
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 106147291
N-[2-methyl-1-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]propan-2-yl]methanesulfonamide
CID 63859159
1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one
CID 106176934
2-[(2-methyl-2-phenylpropyl)amino]-1-piperidin-1-ylpropan-1-one
CID 60988265
2-(2-hydroxypropylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 43389372
1-piperidin-1-yl-2-(2-prop-2-enylsulfanylethylamino)propan-1-one
CID 106427819
5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pentanoic acid
CID 103262840
2-(5-hydroxypentylamino)-1-piperidin-1-ylpropan-1-one
CID 113408435
2-hydroxy-2-methyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]propanoic acid
CID 104645019

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 114163658) is 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one is CSCC(C)(O)CNC(C)C(=O)N1CCCC1.
What is the InChIKey of 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RXBALPXMSRQENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-10(11(15)14-6-4-5-7-14)13-8-12(2,16)9-17-3/h10,13,16H,4-9H2,1-3H3.
What are the key properties of 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 260.40 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 114163658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).