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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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
CID 80730721
4-[(2,3-dimethylpiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80727249
5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103498227
1-[1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758703
5-methyl-4-[[3-(methylcarbamoyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid
CID 83102863
4-[(5-carbamoyl-2-methylpiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728222
4-[(3-carbamoylmorpholin-4-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 83095890
4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
CID 114337900
5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid
CID 80727591
4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80730394
1-[1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 115883125
4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103249963

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).