2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid

C16H23NO3S — CID 60948810

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCCC1c1ccsc1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-11(2)16(3,15(19)20)9-14(18)17-7-4-5-13(17)12-6-8-21-10-12/h6,8,10-11,13H,4-5,7,9H2,1-3H3,(H,19,20)
InChIKeyLNJQJVHSOCODSK-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.55
Rot. Bonds5

About 2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid (PubChem CID 60948810) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid
PubChem CID60948810
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCCC1c1ccsc1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-11(2)16(3,15(19)20)9-14(18)17-7-4-5-13(17)12-6-8-21-10-12/h6,8,10-11,13H,4-5,7,9H2,1-3H3,(H,19,20)
InChIKeyLNJQJVHSOCODSK-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]pentan-1-one
CID 51948019
2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
CID 64591656
2-(butan-2-ylamino)-1-(2-thiophen-3-ylpyrrolidin-1-yl)ethanone
CID 54871562
methyl 5-oxo-5-(2-thiophen-3-ylpyrrolidin-1-yl)pentanoate
CID 86792913
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 102725627
3-(aminomethyl)-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one
CID 81086710
N-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]methanesulfonamide
CID 94117741
2-amino-2-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one
CID 54871574
2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one
CID 65227787
cyclopropyl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94117667
1-(2-thiophen-3-ylpiperidin-1-yl)ethanone
CID 102544384
7-amino-1-(2-thiophen-3-ylpyrrolidin-1-yl)heptan-1-one
CID 54871536

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid (CID 60948810) is 2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid is CC(C)C(C)(CC(=O)N1CCCC1c1ccsc1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid?
The InChIKey is LNJQJVHSOCODSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(2)16(3,15(19)20)9-14(18)17-7-4-5-13(17)12-6-8-21-10-12/h6,8,10-11,13H,4-5,7,9H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 60948810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).