2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

C9H18N2O2S — CID 146050083

IUPAC2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCC(N)C(=O)N1CCC(CO)C1
InChIInChI=1S/C9H18N2O2S/c1-14-6-8(10)9(13)11-3-2-7(4-11)5-12/h7-8,12H,2-6,10H2,1H3
InChIKeyASSQSSWTBTUNIW-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.48
Rot. Bonds4

About 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 146050083) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID146050083
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCC(N)C(=O)N1CCC(CO)C1
InChIInChI=1S/C9H18N2O2S/c1-14-6-8(10)9(13)11-3-2-7(4-11)5-12/h7-8,12H,2-6,10H2,1H3
InChIKeyASSQSSWTBTUNIW-UHFFFAOYSA-N
XLogP-0.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one hydrochloride
CID 146050082
1-(2-Amino-3-(methylsulfanyl)propanoyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 146155544
2-amino-N-(3-hydroxypropyl)-N-methyl-3-(methylsulfanyl)propanamide hydrochloride
CID 165771304
1-(2-Amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 146155545
2-amino-N-(3-hydroxypropyl)-N-methyl-3-(methylsulfanyl)propanamide
CID 165771305
N-(4-hydroxybutyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 18961028
(4R)-N-(4-Hydroxybutyl)-2-oxothiazolidine-4-carboxamide
CID 54320074
(2S)-2-amino-1-(2-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 89265067
5-Hydroxy-1-[2-(propan-2-ylamino)ethyl]-4-propan-2-ylsulfanylpyrrolidin-2-one
CID 129177435
N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide
CID 142400225
(4R)-3-(4-hydroxybutyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 142625666
2-Amino-1-(2-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 143685516

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (CID 146050083) is 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is CSCC(N)C(=O)N1CCC(CO)C1.
What is the InChIKey of 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is ASSQSSWTBTUNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-14-6-8(10)9(13)11-3-2-7(4-11)5-12/h7-8,12H,2-6,10H2,1H3.
What are the key properties of 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 218.32 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 146050083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).