4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid

C14H21NO3S — CID 112748721

IUPAC4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCCC1CC(C)O
InChIInChI=1S/C14H21NO3S/c1-9(16)6-12-4-3-5-15(12)8-11-7-13(14(17)18)19-10(11)2/h7,9,12,16H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyMVVYBSDOHYGVRB-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.49
Rot. Bonds5

About 4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid

4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 112748721) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID112748721
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCCC1CC(C)O
InChIInChI=1S/C14H21NO3S/c1-9(16)6-12-4-3-5-15(12)8-11-7-13(14(17)18)19-10(11)2/h7,9,12,16H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyMVVYBSDOHYGVRB-UHFFFAOYSA-N
XLogP2.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid (CID 112748721) is 4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1CCCC1CC(C)O.
What is the InChIKey of 4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is MVVYBSDOHYGVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(16)6-12-4-3-5-15(12)8-11-7-13(14(17)18)19-10(11)2/h7,9,12,16H,3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 112748721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).