tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate

C19H29BrN2O3 — CID 171919434

IUPACtert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate
SMILESCOc1c(C)cc(Br)cc1CNC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29BrN2O3/c1-13-10-15(20)11-14(17(13)24-5)12-21-16-6-8-22(9-7-16)18(23)25-19(2,3)4/h10-11,16,21H,6-9,12H2,1-5H3
InChIKeyIXJMJXZAHNCOHL-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate

tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate (PubChem CID 171919434) has the molecular formula C19H29BrN2O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate
PubChem CID171919434
Molecular FormulaC19H29BrN2O3
Molecular Weight413.36 g/mol
Exact Mass412.14
IUPAC Nametert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate
SMILESCOc1c(C)cc(Br)cc1CNC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29BrN2O3/c1-13-10-15(20)11-14(17(13)24-5)12-21-16-6-8-22(9-7-16)18(23)25-19(2,3)4/h10-11,16,21H,6-9,12H2,1-5H3
InChIKeyIXJMJXZAHNCOHL-UHFFFAOYSA-N
XLogP4.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate (CID 171919434) is tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate is COc1c(C)cc(Br)cc1CNC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is IXJMJXZAHNCOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O3/c1-13-10-15(20)11-14(17(13)24-5)12-21-16-6-8-22(9-7-16)18(23)25-19(2,3)4/h10-11,16,21H,6-9,12H2,1-5H3.
What are the key properties of tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 413.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 171919434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).