3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid

C13H16N2O4S — CID 63146495

IUPAC3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CNC(=O)c2cccs2)C1
InChIInChI=1S/C13H16N2O4S/c1-13(12(18)19)4-5-15(8-13)10(16)7-14-11(17)9-3-2-6-20-9/h2-3,6H,4-5,7-8H2,1H3,(H,14,17)(H,18,19)
InChIKeyHNGYQUKJKUMGGR-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.80
Rot. Bonds4

About 3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63146495) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63146495
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CNC(=O)c2cccs2)C1
InChIInChI=1S/C13H16N2O4S/c1-13(12(18)19)4-5-15(8-13)10(16)7-14-11(17)9-3-2-6-20-9/h2-3,6H,4-5,7-8H2,1H3,(H,14,17)(H,18,19)
InChIKeyHNGYQUKJKUMGGR-UHFFFAOYSA-N
XLogP0.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256100
2-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]piperidine-2-carboxylic acid
CID 104594699
1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529242
1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529339
3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 63146335
3-methyl-1-(2-methyl-3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119257607
(3R)-3-methyl-1-[(2R)-2-methyl-3-thiophen-2-ylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124693497
1-[2-(1H-indole-2-carbonylamino)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257010
ethyl 4-[2-(thiophene-2-carbonylamino)acetyl]piperazine-1-carboxylate
CID 2622962
N-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 18153023
N-[2-oxo-2-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl]thiophene-2-carboxamide
CID 5005684
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 43390914

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid (CID 63146495) is 3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CNC(=O)c2cccs2)C1.
What is the InChIKey of 3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HNGYQUKJKUMGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(12(18)19)4-5-15(8-13)10(16)7-14-11(17)9-3-2-6-20-9/h2-3,6H,4-5,7-8H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).