2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride

C12H19ClN2O2S — CID 120984461

IUPAC2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCCC1c1cccs1.Cl
InChIInChI=1S/C12H18N2O2S.ClH/c1-16-8-9(13)12(15)14-6-2-4-10(14)11-5-3-7-17-11;/h3,5,7,9-10H,2,4,6,8,13H2,1H3;1H
InChIKeyDDJLNGMMYMPAES-UHFFFAOYSA-N
MW290.82 g/mol
LogP1.81
Rot. Bonds4

About 2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride

2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (PubChem CID 120984461) has the molecular formula C12H19ClN2O2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
PubChem CID120984461
Molecular FormulaC12H19ClN2O2S
Molecular Weight290.82 g/mol
Exact Mass290.09
IUPAC Name2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCCC1c1cccs1.Cl
InChIInChI=1S/C12H18N2O2S.ClH/c1-16-8-9(13)12(15)14-6-2-4-10(14)11-5-3-7-17-11;/h3,5,7,9-10H,2,4,6,8,13H2,1H3;1H
InChIKeyDDJLNGMMYMPAES-UHFFFAOYSA-N
XLogP1.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
2-amino-3-methoxy-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 81082575
2-amino-3-methoxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120986995
[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] 2-(4-methoxyphenyl)acetate
CID 31939256
2-amino-3-methoxy-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120984555
[2-(methoxymethyl)-1,3-thiazol-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47426042
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate
CID 47007738
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
(2R)-2-amino-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 61142277
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (CID 120984461) is 2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is COCC(N)C(=O)N1CCCC1c1cccs1.Cl.
What is the InChIKey of 2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The InChIKey is DDJLNGMMYMPAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S.ClH/c1-16-8-9(13)12(15)14-6-2-4-10(14)11-5-3-7-17-11;/h3,5,7,9-10H,2,4,6,8,13H2,1H3;1H.
What are the key properties of 2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride has a molecular weight of 290.82 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120984461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).