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

C9H19ClN2O2S — CID 146050082

IUPAC2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
SMILESCSCC(N)C(=O)N1CCC(CO)C1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-14-6-8(10)9(13)11-3-2-7(4-11)5-12;/h7-8,12H,2-6,10H2,1H3;1H
InChIKeyJBNLXTPFCKQGOP-UHFFFAOYSA-N
MW254.78 g/mol
LogP-0.06
Rot. Bonds4

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

2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride (PubChem CID 146050082) has the molecular formula C9H19ClN2O2S and a molecular weight of 254.78 g/mol. Its IUPAC name is 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
PubChem CID146050082
Molecular FormulaC9H19ClN2O2S
Molecular Weight254.78 g/mol
Exact Mass254.09
IUPAC Name2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
SMILESCSCC(N)C(=O)N1CCC(CO)C1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-14-6-8(10)9(13)11-3-2-7(4-11)5-12;/h7-8,12H,2-6,10H2,1H3;1H
InChIKeyJBNLXTPFCKQGOP-UHFFFAOYSA-N
XLogP-0.06
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride (CID 146050082) is 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride is CSCC(N)C(=O)N1CCC(CO)C1.Cl.
What is the InChIKey of 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
The InChIKey is JBNLXTPFCKQGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S.ClH/c1-14-6-8(10)9(13)11-3-2-7(4-11)5-12;/h7-8,12H,2-6,10H2,1H3;1H.
What are the key properties of 2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride has a molecular weight of 254.78 g/mol, XLogP of -0.06, 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;hydrochloride is sourced from PubChem (CID 146050082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).