(2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H16N2O3S — CID 78922682

IUPAC(2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(CNC(=O)N2CCC[C@@H]2C(=O)O)s1
InChIInChI=1S/C12H16N2O3S/c1-8-4-5-9(18-8)7-13-12(17)14-6-2-3-10(14)11(15)16/h4-5,10H,2-3,6-7H2,1H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyBTTZIUVLFYSOQS-SNVBAGLBSA-N
MW268.34 g/mol
LogP1.82
Rot. Bonds3

About (2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 78922682) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is (2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID78922682
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name(2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(CNC(=O)N2CCC[C@@H]2C(=O)O)s1
InChIInChI=1S/C12H16N2O3S/c1-8-4-5-9(18-8)7-13-12(17)14-6-2-3-10(14)11(15)16/h4-5,10H,2-3,6-7H2,1H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyBTTZIUVLFYSOQS-SNVBAGLBSA-N
XLogP1.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 78922682) is (2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(CNC(=O)N2CCC[C@@H]2C(=O)O)s1.
What is the InChIKey of (2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BTTZIUVLFYSOQS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-4-5-9(18-8)7-13-12(17)14-6-2-3-10(14)11(15)16/h4-5,10H,2-3,6-7H2,1H3,(H,13,17)(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78922682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).