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

C19H27BrN2O4 — CID 125498102

IUPAC5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
SMILESCc1c(C(=O)O)cc(Br)cc1N(C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27BrN2O4/c1-12-15(17(23)24)10-13(20)11-16(12)21(5)14-6-8-22(9-7-14)18(25)26-19(2,3)4/h10-11,14H,6-9H2,1-5H3,(H,23,24)
InChIKeyXTVQEPSFPLCQRB-UHFFFAOYSA-N
MW427.34 g/mol
LogP4.29
Rot. Bonds3

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

5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid (PubChem CID 125498102) has the molecular formula C19H27BrN2O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
PubChem CID125498102
Molecular FormulaC19H27BrN2O4
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC Name5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
SMILESCc1c(C(=O)O)cc(Br)cc1N(C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27BrN2O4/c1-12-15(17(23)24)10-13(20)11-16(12)21(5)14-6-8-22(9-7-14)18(25)26-19(2,3)4/h10-11,14H,6-9H2,1-5H3,(H,23,24)
InChIKeyXTVQEPSFPLCQRB-UHFFFAOYSA-N
XLogP4.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
CID 90101733
5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid
CID 152618328
tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate
CID 153279476
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate
CID 153279506
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
7-bromo-2,4-dimethyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482029
5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 175563782
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid (CID 125498102) is 5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid is Cc1c(C(=O)O)cc(Br)cc1N(C)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid?
The InChIKey is XTVQEPSFPLCQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O4/c1-12-15(17(23)24)10-13(20)11-16(12)21(5)14-6-8-22(9-7-14)18(25)26-19(2,3)4/h10-11,14H,6-9H2,1-5H3,(H,23,24).
What are the key properties of 5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid?
5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid has a molecular weight of 427.34 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 125498102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).