N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide

C15H18ClN3O2S — CID 124605853

IUPACN-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide
SMILESCOc1ccc(Cl)cc1N1CC[C@@H](NC(=O)CSCC#N)C1
InChIInChI=1S/C15H18ClN3O2S/c1-21-14-3-2-11(16)8-13(14)19-6-4-12(9-19)18-15(20)10-22-7-5-17/h2-3,8,12H,4,6-7,9-10H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyDOAOEWVHTHTKOA-GFCCVEGCSA-N
MW339.85 g/mol
LogP2.30
Rot. Bonds6

About N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide

N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide (PubChem CID 124605853) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide
PubChem CID124605853
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC NameN-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide
SMILESCOc1ccc(Cl)cc1N1CC[C@@H](NC(=O)CSCC#N)C1
InChIInChI=1S/C15H18ClN3O2S/c1-21-14-3-2-11(16)8-13(14)19-6-4-12(9-19)18-15(20)10-22-7-5-17/h2-3,8,12H,4,6-7,9-10H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyDOAOEWVHTHTKOA-GFCCVEGCSA-N
XLogP2.30
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119873204
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyclopropylmethylamino)acetamide
CID 119873197
4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133774
3-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]butanamide
CID 119873215
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-hydroxycyclopentane-1-carboxamide
CID 110922757
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119873218
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119873198
3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111916961
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,3-diethylguanidine
CID 110927886
(2R,6S)-N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,6-dimethylmorpholine-4-carboxamide
CID 99819959
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
CID 120645966

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide?
The IUPAC name of N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide (CID 124605853) is N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide.
What is the SMILES notation for N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide?
The canonical SMILES for N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide is COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)CSCC#N)C1.
What is the InChIKey of N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide?
The InChIKey is DOAOEWVHTHTKOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-21-14-3-2-11(16)8-13(14)19-6-4-12(9-19)18-15(20)10-22-7-5-17/h2-3,8,12H,4,6-7,9-10H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide?
N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide has a molecular weight of 339.85 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide is sourced from PubChem (CID 124605853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).