(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride

C13H19ClN2O2S — CID 67585336

IUPAC(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1ccc(CS[C@@H]2CN[C@H](C(N)=O)C2)cc1.Cl
InChIInChI=1S/C13H18N2O2S.ClH/c1-17-10-4-2-9(3-5-10)8-18-11-6-12(13(14)16)15-7-11;/h2-5,11-12,15H,6-8H2,1H3,(H2,14,16);1H/t11-,12-;/m0./s1
InChIKeyGHUQDESUAMQHDC-FXMYHANSSA-N
MW302.83 g/mol
LogP1.57
Rot. Bonds5

About (2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 67585336) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is (2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID67585336
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1ccc(CS[C@@H]2CN[C@H](C(N)=O)C2)cc1.Cl
InChIInChI=1S/C13H18N2O2S.ClH/c1-17-10-4-2-9(3-5-10)8-18-11-6-12(13(14)16)15-7-11;/h2-5,11-12,15H,6-8H2,1H3,(H2,14,16);1H/t11-,12-;/m0./s1
InChIKeyGHUQDESUAMQHDC-FXMYHANSSA-N
XLogP1.57
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate
CID 70002485
4-[(4-methoxyphenyl)methylsulfanyl]pyrazolidine
CID 10242740
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one
CID 13332723
3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 68674287
(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714789
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione
CID 54089668
5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 154447826
(4-methoxyphenyl)methyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123770403
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 150094576
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
CID 14880305

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride (CID 67585336) is (2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride is COc1ccc(CS[C@@H]2CN[C@H](C(N)=O)C2)cc1.Cl.
What is the InChIKey of (2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is GHUQDESUAMQHDC-FXMYHANSSA-N. The full InChI is InChI=1S/C13H18N2O2S.ClH/c1-17-10-4-2-9(3-5-10)8-18-11-6-12(13(14)16)15-7-11;/h2-5,11-12,15H,6-8H2,1H3,(H2,14,16);1H/t11-,12-;/m0./s1.
What are the key properties of (2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 302.83 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 67585336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).