4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

C13H18N2O4S — CID 61197545

IUPAC4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)N(C)Cc2ccsc2)C1
InChIInChI=1S/C13H18N2O4S/c1-14(6-9-3-4-20-8-9)13(18)15-7-10(19-2)5-11(15)12(16)17/h3-4,8,10-11H,5-7H2,1-2H3,(H,16,17)
InChIKeyZDZWZTWNHGXNOH-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.47
Rot. Bonds4

About 4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 61197545) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID61197545
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)N(C)Cc2ccsc2)C1
InChIInChI=1S/C13H18N2O4S/c1-14(6-9-3-4-20-8-9)13(18)15-7-10(19-2)5-11(15)12(16)17/h3-4,8,10-11H,5-7H2,1-2H3,(H,16,17)
InChIKeyZDZWZTWNHGXNOH-UHFFFAOYSA-N
XLogP1.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-1-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 61439869
4-methoxy-1-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61201169
1-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 63700451
4-methoxy-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 120534511
4-methoxy-1-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 63858464
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 115963766
4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 120534347
(2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid
CID 28778404
(2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000410
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61415270
1-[furan-3-ylmethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61422268
1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441613

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 61197545) is 4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)N(C)Cc2ccsc2)C1.
What is the InChIKey of 4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZDZWZTWNHGXNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-14(6-9-3-4-20-8-9)13(18)15-7-10(19-2)5-11(15)12(16)17/h3-4,8,10-11H,5-7H2,1-2H3,(H,16,17).
What are the key properties of 4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[methyl(thiophen-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61197545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).