1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C16H25NO2S — CID 106984782

IUPAC1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C(c1cccs1)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C16H25NO2S/c1-11(2)14(13-6-5-9-20-13)17-8-7-16(10-17,12(3)4)15(18)19/h5-6,9,11-12,14H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyZTCIMWRZCMDLHS-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.88
Rot. Bonds5

About 1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984782) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984782
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C(c1cccs1)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C16H25NO2S/c1-11(2)14(13-6-5-9-20-13)17-8-7-16(10-17,12(3)4)15(18)19/h5-6,9,11-12,14H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyZTCIMWRZCMDLHS-UHFFFAOYSA-N
XLogP3.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984851
1-[methyl(thiophen-2-ylmethyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983696
1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984643
1-(3-methylthiophene-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982644
3-methyl-1-(1-thiophen-2-ylethyl)azetidine-3-carboxylic acid
CID 131000852
1-[hydroxy(thiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116836256
1-[1-(3-fluorophenyl)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984631
3-[1-(2-methyl-1-thiophen-2-ylpropyl)piperidin-4-yl]oxypropanoic acid
CID 65065534
3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane
CID 64944638
1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983964
1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982531
1-[cyclopropyl(thiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064495

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984782) is 1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C(c1cccs1)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ZTCIMWRZCMDLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-11(2)14(13-6-5-9-20-13)17-8-7-16(10-17,12(3)4)15(18)19/h5-6,9,11-12,14H,7-8,10H2,1-4H3,(H,18,19).
What are the key properties of 1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 295.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).