2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride

C13H19ClN2OS — CID 130476257

IUPAC2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CN.Cl
InChIInChI=1S/C13H18N2OS.ClH/c1-17-12-7-3-2-5-10(12)11-6-4-8-15(11)13(16)9-14;/h2-3,5,7,11H,4,6,8-9,14H2,1H3;1H/t11-;/m1./s1
InChIKeyQIFNLQLHTWBZNP-RFVHGSKJSA-N
MW286.83 g/mol
LogP2.45
Rot. Bonds3

About 2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride

2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 130476257) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID130476257
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CN.Cl
InChIInChI=1S/C13H18N2OS.ClH/c1-17-12-7-3-2-5-10(12)11-6-4-8-15(11)13(16)9-14;/h2-3,5,7,11H,4,6,8-9,14H2,1H3;1H/t11-;/m1./s1
InChIKeyQIFNLQLHTWBZNP-RFVHGSKJSA-N
XLogP2.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 130476198
tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 130476222
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
[[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine
CID 174023152
2-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]ethanone;hydrochloride
CID 119338691
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8840927
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119951145
2-amino-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 119288426
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride (CID 130476257) is 2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride is CSc1ccccc1[C@H]1CCCN1C(=O)CN.Cl.
What is the InChIKey of 2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is QIFNLQLHTWBZNP-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H18N2OS.ClH/c1-17-12-7-3-2-5-10(12)11-6-4-8-15(11)13(16)9-14;/h2-3,5,7,11H,4,6,8-9,14H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 286.83 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 130476257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).