3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid

C17H26N2O4S — CID 69370848

IUPAC3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccsc1C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)23-16(22)19-8-5-13(6-9-19)18(4)11-12-7-10-24-14(12)15(20)21/h7,10,13H,5-6,8-9,11H2,1-4H3,(H,20,21)
InChIKeyDODXLVYKOXWOES-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.28
Rot. Bonds4

About 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid

3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 69370848) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID69370848
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccsc1C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)23-16(22)19-8-5-13(6-9-19)18(4)11-12-7-10-24-14(12)15(20)21/h7,10,13H,5-6,8-9,11H2,1-4H3,(H,20,21)
InChIKeyDODXLVYKOXWOES-UHFFFAOYSA-N
XLogP3.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[methyl-(3-methylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 66519861
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl 4-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175331
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid
CID 90751359
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 86813227
tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 99812993
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
tert-butyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 86982126

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid (CID 69370848) is 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid is CN(Cc1ccsc1C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is DODXLVYKOXWOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-17(2,3)23-16(22)19-8-5-13(6-9-19)18(4)11-12-7-10-24-14(12)15(20)21/h7,10,13H,5-6,8-9,11H2,1-4H3,(H,20,21).
What are the key properties of 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid?
3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 354.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 69370848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).