tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate

C19H27BrN2O4 — CID 70872672

IUPACtert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
SMILESCOC(=O)c1cc(Br)cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C19H27BrN2O4/c1-12-15(17(23)25-5)10-13(20)11-16(12)21-14-6-8-22(9-7-14)18(24)26-19(2,3)4/h10-11,14,21H,6-9H2,1-5H3
InChIKeyNXAKGSXVXHPETD-UHFFFAOYSA-N
MW427.34 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate

tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate (PubChem CID 70872672) has the molecular formula C19H27BrN2O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
PubChem CID70872672
Molecular FormulaC19H27BrN2O4
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC Nametert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
SMILESCOC(=O)c1cc(Br)cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C19H27BrN2O4/c1-12-15(17(23)25-5)10-13(20)11-16(12)21-14-6-8-22(9-7-14)18(24)26-19(2,3)4/h10-11,14,21H,6-9H2,1-5H3
InChIKeyNXAKGSXVXHPETD-UHFFFAOYSA-N
XLogP4.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 86719530
CID 123488371
CID 123488371
methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate
CID 70872494
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl 4-[(4-methylthiophen-3-yl)amino]piperidine-1-carboxylate
CID 167931452
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
CID 168569381
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
CID 178071406

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate (CID 70872672) is tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate is COC(=O)c1cc(Br)cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate?
The InChIKey is NXAKGSXVXHPETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O4/c1-12-15(17(23)25-5)10-13(20)11-16(12)21-14-6-8-22(9-7-14)18(24)26-19(2,3)4/h10-11,14,21H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate?
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate has a molecular weight of 427.34 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 70872672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).