N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide

C17H26N2O2S — CID 95285621

IUPACN-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)NC[C@H]1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C17H26N2O2S/c1-3-9-22-13-17(20)18-11-14-7-8-19(12-14)15-5-4-6-16(10-15)21-2/h4-6,10,14H,3,7-9,11-13H2,1-2H3,(H,18,20)/t14-/m1/s1
InChIKeyMORVYQVIIBGIET-CQSZACIVSA-N
MW322.47 g/mol
LogP2.78
Rot. Bonds8

About N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide

N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide (PubChem CID 95285621) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide.

Molecular Properties

Compound NameN-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
PubChem CID95285621
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)NC[C@H]1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C17H26N2O2S/c1-3-9-22-13-17(20)18-11-14-7-8-19(12-14)15-5-4-6-16(10-15)21-2/h4-6,10,14H,3,7-9,11-13H2,1-2H3,(H,18,20)/t14-/m1/s1
InChIKeyMORVYQVIIBGIET-CQSZACIVSA-N
XLogP2.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylphenyl)acetamide
CID 95296545
3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 94821491
2-[(1S)-cyclopent-2-en-1-yl]-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 95310394
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 119871027
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
CID 119871026
1-(dicyclopropylmethyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300449
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-piperidin-4-ylbutanamide
CID 119871037
1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300487
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122000111
1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 98760898
4-(methoxymethyl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 120645829
tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate
CID 100654368

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide?
The IUPAC name of N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide (CID 95285621) is N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide.
What is the SMILES notation for N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide?
The canonical SMILES for N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide is CCCSCC(=O)NC[C@H]1CCN(c2cccc(OC)c2)C1.
What is the InChIKey of N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide?
The InChIKey is MORVYQVIIBGIET-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-3-9-22-13-17(20)18-11-14-7-8-19(12-14)15-5-4-6-16(10-15)21-2/h4-6,10,14H,3,7-9,11-13H2,1-2H3,(H,18,20)/t14-/m1/s1.
What are the key properties of N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide?
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide has a molecular weight of 322.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide is sourced from PubChem (CID 95285621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).