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

C13H18N2O4S — CID 103421661

IUPACmethyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
SMILESCCC(=O)c1sc(N2CCC(O)C2)c(C(=O)OC)c1N
InChIInChI=1S/C13H18N2O4S/c1-3-8(17)11-10(14)9(13(18)19-2)12(20-11)15-5-4-7(16)6-15/h7,16H,3-6,14H2,1-2H3
InChIKeyIWMATGLDYCXSJD-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.28
Rot. Bonds4

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

methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate (PubChem CID 103421661) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
PubChem CID103421661
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
SMILESCCC(=O)c1sc(N2CCC(O)C2)c(C(=O)OC)c1N
InChIInChI=1S/C13H18N2O4S/c1-3-8(17)11-10(14)9(13(18)19-2)12(20-11)15-5-4-7(16)6-15/h7,16H,3-6,14H2,1-2H3
InChIKeyIWMATGLDYCXSJD-UHFFFAOYSA-N
XLogP1.28
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 103421580
methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103507212
methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate
CID 103421841
methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
CID 103417361
methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
CID 103525739
methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 103421979
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
CID 103507454
methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103525742
4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile
CID 103542428
methyl 3-amino-4-(methylcarbamoyl)-5-(3-methylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103509689
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-amino-5-propanoylthiophene-3-carboxamide
CID 103505880

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate (CID 103421661) is methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate is CCC(=O)c1sc(N2CCC(O)C2)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate?
The InChIKey is IWMATGLDYCXSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-8(17)11-10(14)9(13(18)19-2)12(20-11)15-5-4-7(16)6-15/h7,16H,3-6,14H2,1-2H3.
What are the key properties of methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate?
methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.28, 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-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate is sourced from PubChem (CID 103421661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).