3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid

C25H30N2O8S — CID 68833370

IUPAC3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C25H30N2O8S/c1-14-19(34-13-18(28)29)21(23(31)32)36-20(14)15-7-9-17(10-8-15)26-22(30)16-6-5-11-27(12-16)24(33)35-25(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3,(H,26,30)(H,28,29)(H,31,32)
InChIKeyOQWPINWHELOEHV-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.47
Rot. Bonds7

About 3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68833370) has the molecular formula C25H30N2O8S and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68833370
Molecular FormulaC25H30N2O8S
Molecular Weight518.59 g/mol
Exact Mass518.17
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C25H30N2O8S/c1-14-19(34-13-18(28)29)21(23(31)32)36-20(14)15-7-9-17(10-8-15)26-22(30)16-6-5-11-27(12-16)24(33)35-25(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3,(H,26,30)(H,28,29)(H,31,32)
InChIKeyOQWPINWHELOEHV-UHFFFAOYSA-N
XLogP4.47
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554251
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-[[4-(ethylsulfonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55960977
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
tert-butyl 3-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554290
tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280915
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
tert-butyl 3-[[3-[(4-phenylphenyl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 25223091
tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 42932758
tert-butyl 4-[3-[3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094699

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid (CID 68833370) is 3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid is Cc1c(-c2ccc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is OQWPINWHELOEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O8S/c1-14-19(34-13-18(28)29)21(23(31)32)36-20(14)15-7-9-17(10-8-15)26-22(30)16-6-5-11-27(12-16)24(33)35-25(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3,(H,26,30)(H,28,29)(H,31,32).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 518.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-methyl-5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).