1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one

C16H30N2O3S — CID 57228211

IUPAC1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one
SMILESCCC[C@H]1CN(S(C)(=O)=O)CC1C(=O)CCCN1CCCC1
InChIInChI=1S/C16H30N2O3S/c1-3-7-14-12-18(22(2,20)21)13-15(14)16(19)8-6-11-17-9-4-5-10-17/h14-15H,3-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyXTMVJSSVBPCVLN-MLCCFXAWSA-N
MW330.49 g/mol
LogP1.74
Rot. Bonds8

About 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one

1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one (PubChem CID 57228211) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one
PubChem CID57228211
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one
SMILESCCC[C@H]1CN(S(C)(=O)=O)CC1C(=O)CCCN1CCCC1
InChIInChI=1S/C16H30N2O3S/c1-3-7-14-12-18(22(2,20)21)13-15(14)16(19)8-6-11-17-9-4-5-10-17/h14-15H,3-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyXTMVJSSVBPCVLN-MLCCFXAWSA-N
XLogP1.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-10-morpholin-4-yldecan-1-one
CID 57254645
3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one
CID 57224629
2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone
CID 57258498
3-piperidin-1-yl-1-[(4R)-4-propyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]propan-1-one
CID 57090730
1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one
CID 57148347
methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
methanesulfonic acid;1-undecylpyrrolidine
CID 175583381
1-decylpiperidine;methanesulfonic acid
CID 175874627
[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 57186970
1-hexyl-4-methylsulfonylpiperazine
CID 91481078
(3aS,6R,6aR)-4-methylsulfonyl-6-propyl-1-(4-pyrrolidin-1-ylbutanoyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 18395803
5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 70741309

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one (CID 57228211) is 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one is CCC[C@H]1CN(S(C)(=O)=O)CC1C(=O)CCCN1CCCC1.
What is the InChIKey of 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one?
The InChIKey is XTMVJSSVBPCVLN-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-3-7-14-12-18(22(2,20)21)13-15(14)16(19)8-6-11-17-9-4-5-10-17/h14-15H,3-13H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one?
1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one has a molecular weight of 330.49 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 57228211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).