1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one

C17H33NOS — CID 130435661

IUPAC1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one
SMILESCCC(SCCC(=O)N1CCC(C(C)(C)C)C1)C(C)C
InChIInChI=1S/C17H33NOS/c1-7-15(13(2)3)20-11-9-16(19)18-10-8-14(12-18)17(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeyGEFFJMOGMFYXNK-UHFFFAOYSA-N
MW299.52 g/mol
LogP4.44
Rot. Bonds6

About 1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one

1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one (PubChem CID 130435661) has the molecular formula C17H33NOS and a molecular weight of 299.52 g/mol. Its IUPAC name is 1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one
PubChem CID130435661
Molecular FormulaC17H33NOS
Molecular Weight299.52 g/mol
Exact Mass299.23
IUPAC Name1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one
SMILESCCC(SCCC(=O)N1CCC(C(C)(C)C)C1)C(C)C
InChIInChI=1S/C17H33NOS/c1-7-15(13(2)3)20-11-9-16(19)18-10-8-14(12-18)17(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeyGEFFJMOGMFYXNK-UHFFFAOYSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107034817
1-(3-tert-butylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 113417353
4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 113417042
1-(3-tert-butylpiperidin-1-yl)propan-1-one
CID 59751403
1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 165439664
1-[3-[(3R)-3-tert-butylpyrrolidin-1-yl]-3-oxopropyl]-5-methylidenepyrrol-2-one
CID 134402025
1-(4-tert-butylpiperidin-1-yl)-3-methylbutan-1-one
CID 70657702
2-(1-aminocyclopentyl)-1-(3-tert-butylpyrrolidin-1-yl)ethanone
CID 113417335
2-[(3-tert-butylpyrrolidine-1-carbonyl)-cyclopropylamino]acetic acid
CID 113418208
1-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]propan-1-one
CID 89224237
1-(4-tert-butylpiperidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 62086138
1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
CID 107034811

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one (CID 130435661) is 1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one is CCC(SCCC(=O)N1CCC(C(C)(C)C)C1)C(C)C.
What is the InChIKey of 1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one?
The InChIKey is GEFFJMOGMFYXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NOS/c1-7-15(13(2)3)20-11-9-16(19)18-10-8-14(12-18)17(4,5)6/h13-15H,7-12H2,1-6H3.
What are the key properties of 1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one?
1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one has a molecular weight of 299.52 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylpyrrolidin-1-yl)-3-(2-methylpentan-3-ylsulfanyl)propan-1-one is sourced from PubChem (CID 130435661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).