5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid

C15H22N2O4S — CID 107239346

IUPAC5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc(C(=O)O)cs2)C1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-5-4-11(8-17)16-7-12-6-10(9-22-12)13(18)19/h6,9,11,16H,4-5,7-8H2,1-3H3,(H,18,19)
InChIKeyXJBRGHQMPDBIPP-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.55
Rot. Bonds4

About 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid

5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid (PubChem CID 107239346) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
PubChem CID107239346
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc(C(=O)O)cs2)C1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-5-4-11(8-17)16-7-12-6-10(9-22-12)13(18)19/h6,9,11,16H,4-5,7-8H2,1-3H3,(H,18,19)
InChIKeyXJBRGHQMPDBIPP-UHFFFAOYSA-N
XLogP2.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[(4-carbamoylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103801907
tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103724196
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl 3-[(2-fluoro-2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 84710216
1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone
CID 145484891
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate
CID 104879100
tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107166945
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid (CID 107239346) is 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(NCc2cc(C(=O)O)cs2)C1.
What is the InChIKey of 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid?
The InChIKey is XJBRGHQMPDBIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-5-4-11(8-17)16-7-12-6-10(9-22-12)13(18)19/h6,9,11,16H,4-5,7-8H2,1-3H3,(H,18,19).
What are the key properties of 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid?
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid has a molecular weight of 326.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 107239346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).