3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid

C15H20N2O5S — CID 139182720

IUPAC3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C15H20N2O5S/c1-15(2,3)22-14(21)17-7-4-5-10(17)12(18)16-9-6-8-23-11(9)13(19)20/h6,8,10H,4-5,7H2,1-3H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyZKRDZGGGPJDZGY-JTQLQIEISA-N
MW340.40 g/mol
LogP2.78
Rot. Bonds3

About 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid

3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 139182720) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
PubChem CID139182720
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C15H20N2O5S/c1-15(2,3)22-14(21)17-7-4-5-10(17)12(18)16-9-6-8-23-11(9)13(19)20/h6,8,10H,4-5,7H2,1-3H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyZKRDZGGGPJDZGY-JTQLQIEISA-N
XLogP2.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-(tert-Butoxycarbonylamino)thiophene-2-carboxylic Acid
CID 2756772
methyl 3-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylate
CID 61260637
Methyl-3-(2 propylamino-propanoyl amino)thiophene-2-carboxylate
CID 139267004
Methyl 3-[[2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetyl]amino]thiophene-2-carboxylate
CID 60256532
Methyl 3-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]thiophene-2-carboxylate
CID 40170405
Methyl 3-[(oxo{[2-(piperidin-1-yl)ethyl]amino}acetyl)amino]thiophene-2-carboxylate
CID 17597393
Methyl 3-{[{[(1-ethylpyrrolidin-2-yl)methyl]amino}(oxo)acetyl]amino}thiophene-2-carboxylate
CID 17598493
Methyl 3-{[{[3-(dimethylamino)propyl]amino}(oxo)acetyl]amino}thiophene-2-carboxylate
CID 17600268
Methyl 3-[(oxo{[3-(2-oxopyrrolidin-1-yl)propyl]amino}acetyl)amino]thiophene-2-carboxylate
CID 17600775
Methyl 3-{[{[2-(dimethylamino)ethyl]amino}(oxo)acetyl]amino}thiophene-2-carboxylate
CID 17601494
Methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate
CID 15440454
3-Pentanoylaminothiophene-2-carboxylic acid
CID 20113083

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid (CID 139182720) is 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is ZKRDZGGGPJDZGY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-15(2,3)22-14(21)17-7-4-5-10(17)12(18)16-9-6-8-23-11(9)13(19)20/h6,8,10H,4-5,7H2,1-3H3,(H,16,18)(H,19,20)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid?
3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 139182720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).