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

C18H25BrN2O4 — CID 156761300

IUPAC4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(C(=O)O)ccc2Br)CC1
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(24)21-8-6-12(7-9-21)11-20-15-10-13(16(22)23)4-5-14(15)19/h4-5,10,12,20H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyDXLCXELWAOAKJM-UHFFFAOYSA-N
MW413.31 g/mol
LogP4.21
Rot. Bonds4

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

4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid (PubChem CID 156761300) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is 4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
PubChem CID156761300
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Name4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(C(=O)O)ccc2Br)CC1
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(24)21-8-6-12(7-9-21)11-20-15-10-13(16(22)23)4-5-14(15)19/h4-5,10,12,20H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyDXLCXELWAOAKJM-UHFFFAOYSA-N
XLogP4.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 166607251
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid (CID 156761300) is 4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid is CC(C)(C)OC(=O)N1CCC(CNc2cc(C(=O)O)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid?
The InChIKey is DXLCXELWAOAKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(24)21-8-6-12(7-9-21)11-20-15-10-13(16(22)23)4-5-14(15)19/h4-5,10,12,20H,6-9,11H2,1-3H3,(H,22,23).
What are the key properties of 4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid?
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid has a molecular weight of 413.31 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 156761300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).