2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C19H37NO3S — CID 144627619

IUPAC2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)C.CC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CS
InChIInChI=1S/C14H25NO3S.C5H12/c1-14(2,3)6-10-7-15(8-11(10)9-19)12(16)4-5-13(17)18;1-5(2,3)4/h10-11,19H,4-9H2,1-3H3,(H,17,18);1-4H3
InChIKeyMHGADHYDNIBAAP-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.34
Rot. Bonds5

About 2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid

2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 144627619) has the molecular formula C19H37NO3S and a molecular weight of 359.58 g/mol. Its IUPAC name is 2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID144627619
Molecular FormulaC19H37NO3S
Molecular Weight359.58 g/mol
Exact Mass359.25
IUPAC Name2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)C.CC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CS
InChIInChI=1S/C14H25NO3S.C5H12/c1-14(2,3)6-10-7-15(8-11(10)9-19)12(16)4-5-13(17)18;1-5(2,3)4/h10-11,19H,4-9H2,1-3H3,(H,17,18);1-4H3
InChIKeyMHGADHYDNIBAAP-UHFFFAOYSA-N
XLogP4.34
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-Diethylpyrrolidin-1-yl)-4-oxobutanoic acid
CID 58091796
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-[3,4-Di(propan-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 121339922
4-[3-(2,2-Dimethylpropyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 123196354
4-[3-(Tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 123629953
Ethane;5-oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid;propane
CID 144293961
4-[3-Tert-butyl-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid;2,2-dimethylpropane
CID 144472716
4-(3,4-Diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane
CID 159490778
2-Methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid
CID 43437323

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 144627619) is 2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)(C)C.CC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CS.
What is the InChIKey of 2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is MHGADHYDNIBAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S.C5H12/c1-14(2,3)6-10-7-15(8-11(10)9-19)12(16)4-5-13(17)18;1-5(2,3)4/h10-11,19H,4-9H2,1-3H3,(H,17,18);1-4H3.
What are the key properties of 2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 359.58 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;4-[3-(2,2-dimethylpropyl)-4-(sulfanylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 144627619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).