(2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

C16H25ClN2O2S — CID 84588633

IUPAC(2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCOc1ccccc1C1CCN(C(=O)[C@@H](N)CCSC)C1.Cl
InChIInChI=1S/C16H24N2O2S.ClH/c1-20-15-6-4-3-5-13(15)12-7-9-18(11-12)16(19)14(17)8-10-21-2;/h3-6,12,14H,7-11,17H2,1-2H3;1H/t12?,14-;/m0./s1
InChIKeyRMDGPPGYJYFNBB-KQYRMMKASA-N
MW344.91 g/mol
LogP2.51
Rot. Bonds6

About (2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

(2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 84588633) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID84588633
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name(2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCOc1ccccc1C1CCN(C(=O)[C@@H](N)CCSC)C1.Cl
InChIInChI=1S/C16H24N2O2S.ClH/c1-20-15-6-4-3-5-13(15)12-7-9-18(11-12)16(19)14(17)8-10-21-2;/h3-6,12,14H,7-11,17H2,1-2H3;1H/t12?,14-;/m0./s1
InChIKeyRMDGPPGYJYFNBB-KQYRMMKASA-N
XLogP2.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 91647253
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
(2S)-2-amino-1-[(2R)-2-(2-methylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 124595664
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163355667
(2S)-2-amino-1-[2-(2-fluorophenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 154750663
(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
CID 119338532
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(1-hydroxycyclopentyl)-[3-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 111437303
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119313281
(2-hydroxycyclopentyl)-[3-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 110015914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (CID 84588633) is (2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is COc1ccccc1C1CCN(C(=O)[C@@H](N)CCSC)C1.Cl.
What is the InChIKey of (2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is RMDGPPGYJYFNBB-KQYRMMKASA-N. The full InChI is InChI=1S/C16H24N2O2S.ClH/c1-20-15-6-4-3-5-13(15)12-7-9-18(11-12)16(19)14(17)8-10-21-2;/h3-6,12,14H,7-11,17H2,1-2H3;1H/t12?,14-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 344.91 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 84588633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).