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

C16H20N2O4S — CID 119257459

IUPAC3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCCN2C(=O)c2cccs2)C1
InChIInChI=1S/C16H20N2O4S/c1-16(15(21)22)6-8-17(10-16)13(19)11-4-2-7-18(11)14(20)12-5-3-9-23-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,21,22)
InChIKeyJUVRQPREFGMYJH-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.68
Rot. Bonds3

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

3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119257459) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119257459
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCCN2C(=O)c2cccs2)C1
InChIInChI=1S/C16H20N2O4S/c1-16(15(21)22)6-8-17(10-16)13(19)11-4-2-7-18(11)14(20)12-5-3-9-23-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,21,22)
InChIKeyJUVRQPREFGMYJH-UHFFFAOYSA-N
XLogP1.68
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167862
(4-phenylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 51148177
(3-methylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 119576927
1-morpholin-4-yl-2-[4-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione
CID 55936595
[3-(1-aminoethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119596429
1-piperidin-1-yl-2-[4-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]propan-1-one
CID 86890935
2,2,2-trifluoro-1-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110346944
3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 63146495
1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 119414809
[4-(1-aminoethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119517343
[3-(1-aminoethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119593326
2-[methyl-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119172478

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 119257459) is 3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2CCCN2C(=O)c2cccs2)C1.
What is the InChIKey of 3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JUVRQPREFGMYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-16(15(21)22)6-8-17(10-16)13(19)11-4-2-7-18(11)14(20)12-5-3-9-23-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,21,22).
What are the key properties of 3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).