5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid

C20H29BrN2O4 — CID 90101733

IUPAC5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
SMILESCCN(c1cc(Br)cc(C(=O)O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29BrN2O4/c1-6-23(17-12-14(21)11-16(13(17)2)18(24)25)15-7-9-22(10-8-15)19(26)27-20(3,4)5/h11-12,15H,6-10H2,1-5H3,(H,24,25)
InChIKeyQUMUZDJRSKILFO-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.68
Rot. Bonds4

About 5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid

5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid (PubChem CID 90101733) has the molecular formula C20H29BrN2O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is 5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
PubChem CID90101733
Molecular FormulaC20H29BrN2O4
Molecular Weight441.37 g/mol
Exact Mass440.13
IUPAC Name5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
SMILESCCN(c1cc(Br)cc(C(=O)O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29BrN2O4/c1-6-23(17-12-14(21)11-16(13(17)2)18(24)25)15-7-9-22(10-8-15)19(26)27-20(3,4)5/h11-12,15H,6-10H2,1-5H3,(H,24,25)
InChIKeyQUMUZDJRSKILFO-UHFFFAOYSA-N
XLogP4.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 125498102
tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate
CID 153279506
tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate
CID 153279476
3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid
CID 162705655
5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid
CID 152618328
tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate
CID 163618321
ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 90273001
5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 70872356
3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 175269709
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
7-bromo-2,4-dimethyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482029
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid (CID 90101733) is 5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid is CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid?
The InChIKey is QUMUZDJRSKILFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O4/c1-6-23(17-12-14(21)11-16(13(17)2)18(24)25)15-7-9-22(10-8-15)19(26)27-20(3,4)5/h11-12,15H,6-10H2,1-5H3,(H,24,25).
What are the key properties of 5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid?
5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid has a molecular weight of 441.37 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 90101733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).