methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate

C14H20N2O4S — CID 103417361

IUPACmethyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
SMILESCCC(=O)c1sc(N2CCC(C)(O)C2)c(C(=O)OC)c1N
InChIInChI=1S/C14H20N2O4S/c1-4-8(17)11-10(15)9(13(18)20-3)12(21-11)16-6-5-14(2,19)7-16/h19H,4-7,15H2,1-3H3
InChIKeyIRLPIUIJEVBFEW-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.67
Rot. Bonds4

About methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate

methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate (PubChem CID 103417361) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
PubChem CID103417361
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
SMILESCCC(=O)c1sc(N2CCC(C)(O)C2)c(C(=O)OC)c1N
InChIInChI=1S/C14H20N2O4S/c1-4-8(17)11-10(15)9(13(18)20-3)12(21-11)16-6-5-14(2,19)7-16/h19H,4-7,15H2,1-3H3
InChIKeyIRLPIUIJEVBFEW-UHFFFAOYSA-N
XLogP1.67
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-(3-hydroxy-3-methylpiperidin-1-yl)-5-propanoylthiophene-3-carboxamide
CID 103506544
dimethyl 3-amino-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2,4-dicarboxylate
CID 103505574
methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate
CID 103421841
methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
CID 103421661
methyl 4-amino-5-carbamoyl-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103421714
1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxythiophen-2-yl]ethanone
CID 103417342
3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2,4-dicarboxamide
CID 103506605
methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103505518
3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103417310
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
CID 103418425
3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxy-N-prop-2-enylthiophene-2-carboxamide
CID 103417307
3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-N-methylthiophene-2,4-dicarboxamide
CID 103506594

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate (CID 103417361) is methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate is CCC(=O)c1sc(N2CCC(C)(O)C2)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate?
The InChIKey is IRLPIUIJEVBFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-8(17)11-10(15)9(13(18)20-3)12(21-11)16-6-5-14(2,19)7-16/h19H,4-7,15H2,1-3H3.
What are the key properties of methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate?
methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate is sourced from PubChem (CID 103417361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).