4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C19H35NO3S — CID 123629953

IUPAC4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CSC(C)(C)C
InChIInChI=1S/C19H35NO3S/c1-7-19(5,6)10-14-11-20(16(21)8-9-17(22)23)12-15(14)13-24-18(2,3)4/h14-15H,7-13H2,1-6H3,(H,22,23)
InChIKeyOLNBGNFZLWLQDW-UHFFFAOYSA-N
MW357.56 g/mol
LogP4.28
Rot. Bonds8

About 4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 123629953) has the molecular formula C19H35NO3S and a molecular weight of 357.56 g/mol. Its IUPAC name is 4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID123629953
Molecular FormulaC19H35NO3S
Molecular Weight357.56 g/mol
Exact Mass357.23
IUPAC Name4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CSC(C)(C)C
InChIInChI=1S/C19H35NO3S/c1-7-19(5,6)10-14-11-20(16(21)8-9-17(22)23)12-15(14)13-24-18(2,3)4/h14-15H,7-13H2,1-6H3,(H,22,23)
InChIKeyOLNBGNFZLWLQDW-UHFFFAOYSA-N
XLogP4.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-Tert-butyl-1-dodecyl-2-oxo-4-thia-1-azaspiro[4.5]decan-3-yl)acetic acid
CID 15955385
4-[3,4-Bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 71003494
4-[3,4-Bis(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 71041712
4-[3-(2,2-Dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 71289871
4-[3-(2,2-Dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 71290345
4-[3-Tert-butyl-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid;2,2-dimethylpropane
CID 144472716
2,2-Dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 144627619
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CID 146649468
4-[3-(3-Ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid
CID 146649888
2-[2-(4-Cyclopentadecylbutyl)-3-[2-(dimethylamino)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 179127342
2-[2-(4-Cyclopentadecylbutyl)-4-oxo-3-[2-(trimethylazaniumyl)ethyl]-1,3-thiazolidin-5-yl]acetate
CID 179127360
2-Methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 123629953) is 4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid is CCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CSC(C)(C)C.
What is the InChIKey of 4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is OLNBGNFZLWLQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3S/c1-7-19(5,6)10-14-11-20(16(21)8-9-17(22)23)12-15(14)13-24-18(2,3)4/h14-15H,7-13H2,1-6H3,(H,22,23).
What are the key properties of 4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 357.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 123629953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).