(2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one

C19H28N2OS — CID 124881844

IUPAC(2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
SMILESCC[C@H](Sc1ccccc1)C(=O)N1C[C@H](N2CCCC2)C[C@H]1C
InChIInChI=1S/C19H28N2OS/c1-3-18(23-17-9-5-4-6-10-17)19(22)21-14-16(13-15(21)2)20-11-7-8-12-20/h4-6,9-10,15-16,18H,3,7-8,11-14H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyMAZIMXRLHJJTJY-NUJGCVRESA-N
MW332.51 g/mol
LogP3.64
Rot. Bonds5

About (2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one

(2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one (PubChem CID 124881844) has the molecular formula C19H28N2OS and a molecular weight of 332.51 g/mol. Its IUPAC name is (2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
PubChem CID124881844
Molecular FormulaC19H28N2OS
Molecular Weight332.51 g/mol
Exact Mass332.19
IUPAC Name(2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
SMILESCC[C@H](Sc1ccccc1)C(=O)N1C[C@H](N2CCCC2)C[C@H]1C
InChIInChI=1S/C19H28N2OS/c1-3-18(23-17-9-5-4-6-10-17)19(22)21-14-16(13-15(21)2)20-11-7-8-12-20/h4-6,9-10,15-16,18H,3,7-8,11-14H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyMAZIMXRLHJJTJY-NUJGCVRESA-N
XLogP3.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one?
The IUPAC name of (2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one (CID 124881844) is (2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one?
The canonical SMILES for (2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one is CC[C@H](Sc1ccccc1)C(=O)N1C[C@H](N2CCCC2)C[C@H]1C.
What is the InChIKey of (2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one?
The InChIKey is MAZIMXRLHJJTJY-NUJGCVRESA-N. The full InChI is InChI=1S/C19H28N2OS/c1-3-18(23-17-9-5-4-6-10-17)19(22)21-14-16(13-15(21)2)20-11-7-8-12-20/h4-6,9-10,15-16,18H,3,7-8,11-14H2,1-2H3/t15-,16-,18+/m1/s1.
What are the key properties of (2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one?
(2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one has a molecular weight of 332.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one is sourced from PubChem (CID 124881844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).