tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate

C18H25BrN2O4 — CID 172648076

IUPACtert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
SMILESCOc1cccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1Br
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)21-10-8-12(9-11-21)20-16(22)13-6-5-7-14(24-4)15(13)19/h5-7,12H,8-11H2,1-4H3,(H,20,22)
InChIKeySXMCNNFEHIGRCC-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate (PubChem CID 172648076) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
PubChem CID172648076
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Nametert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
SMILESCOc1cccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1Br
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)21-10-8-12(9-11-21)20-16(22)13-6-5-7-14(24-4)15(13)19/h5-7,12H,8-11H2,1-4H3,(H,20,22)
InChIKeySXMCNNFEHIGRCC-UHFFFAOYSA-N
XLogP3.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate 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-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 3-[(2-fluoro-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123551
tert-butyl 4-[[2-(2-methoxyethoxy)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 47072487
tert-butyl 4-(1H-benzimidazole-4-carbonylamino)piperidine-1-carboxylate
CID 140513124
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
CID 126455593
tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
CID 171934603
tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
CID 170995670
tert-butyl 4-(2-fluoro-3-methoxybenzoyl)piperidine-1-carboxylate
CID 58817684
methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392152
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
2-methoxy-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]benzamide
CID 1235931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate (CID 172648076) is tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate is COc1cccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1Br.
What is the InChIKey of tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is SXMCNNFEHIGRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)21-10-8-12(9-11-21)20-16(22)13-6-5-7-14(24-4)15(13)19/h5-7,12H,8-11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 413.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 172648076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).