2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid

C13H18N2O3S — CID 115285633

IUPAC2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
SMILESCC1CN(C(=O)NC(C(=O)O)c2cccs2)CC1C
InChIInChI=1S/C13H18N2O3S/c1-8-6-15(7-9(8)2)13(18)14-11(12(16)17)10-4-3-5-19-10/h3-5,8-9,11H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyRMIDQBMSEWANIK-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.17
Rot. Bonds3

About 2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid

2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 115285633) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
PubChem CID115285633
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
SMILESCC1CN(C(=O)NC(C(=O)O)c2cccs2)CC1C
InChIInChI=1S/C13H18N2O3S/c1-8-6-15(7-9(8)2)13(18)14-11(12(16)17)10-4-3-5-19-10/h3-5,8-9,11H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyRMIDQBMSEWANIK-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 79181328
2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid
CID 104968052
2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285319
2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-thiophen-2-ylacetic acid
CID 115285671
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-thiophen-2-yl-2-[(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid
CID 115284165
2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285515
(2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid
CID 104899061
2-[(4-methylcyclohexyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 104963495
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285222
2-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285564
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285619

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid (CID 115285633) is 2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid is CC1CN(C(=O)NC(C(=O)O)c2cccs2)CC1C.
What is the InChIKey of 2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is RMIDQBMSEWANIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-6-15(7-9(8)2)13(18)14-11(12(16)17)10-4-3-5-19-10/h3-5,8-9,11H,6-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid?
2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 282.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).