1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C14H18N2O5S — CID 122124215

IUPAC1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(CNC(=O)N2CCC(C)(C(=O)O)C2)s1
InChIInChI=1S/C14H18N2O5S/c1-14(12(18)19)5-6-16(8-14)13(20)15-7-9-3-4-10(22-9)11(17)21-2/h3-4H,5-8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyDWNGKBGMOQRFIZ-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.54
Rot. Bonds4

About 1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122124215) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122124215
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(CNC(=O)N2CCC(C)(C(=O)O)C2)s1
InChIInChI=1S/C14H18N2O5S/c1-14(12(18)19)5-6-16(8-14)13(20)15-7-9-3-4-10(22-9)11(17)21-2/h3-4H,5-8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyDWNGKBGMOQRFIZ-UHFFFAOYSA-N
XLogP1.54
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147322
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122004897
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
(3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020288
1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 65245197
3-methyl-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010777
3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004642
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011901
1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007027
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122124215) is 1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is COC(=O)c1ccc(CNC(=O)N2CCC(C)(C(=O)O)C2)s1.
What is the InChIKey of 1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DWNGKBGMOQRFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-14(12(18)19)5-6-16(8-14)13(20)15-7-9-3-4-10(22-9)11(17)21-2/h3-4H,5-8H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122124215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).