N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide

C17H26N2OS — CID 70769733

IUPACN-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
SMILESCCC[C@@H]1CN(Cc2ccccc2SC)C[C@H]1NC(C)=O
InChIInChI=1S/C17H26N2OS/c1-4-7-14-10-19(12-16(14)18-13(2)20)11-15-8-5-6-9-17(15)21-3/h5-6,8-9,14,16H,4,7,10-12H2,1-3H3,(H,18,20)/t14-,16-/m1/s1
InChIKeyLPZOBPKFUWQGOF-GDBMZVCRSA-N
MW306.47 g/mol
LogP3.15
Rot. Bonds6

About N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide (PubChem CID 70769733) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
PubChem CID70769733
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC NameN-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
SMILESCCC[C@@H]1CN(Cc2ccccc2SC)C[C@H]1NC(C)=O
InChIInChI=1S/C17H26N2OS/c1-4-7-14-10-19(12-16(14)18-13(2)20)11-15-8-5-6-9-17(15)21-3/h5-6,8-9,14,16H,4,7,10-12H2,1-3H3,(H,18,20)/t14-,16-/m1/s1
InChIKeyLPZOBPKFUWQGOF-GDBMZVCRSA-N
XLogP3.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide (CID 70769733) is N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide is CCC[C@@H]1CN(Cc2ccccc2SC)C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide?
The InChIKey is LPZOBPKFUWQGOF-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-4-7-14-10-19(12-16(14)18-13(2)20)11-15-8-5-6-9-17(15)21-3/h5-6,8-9,14,16H,4,7,10-12H2,1-3H3,(H,18,20)/t14-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide has a molecular weight of 306.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2-methylsulfanylphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70769733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).