tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H23BrN2O4 — CID 22036053

IUPACtert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1Br
InChIInChI=1S/C16H23BrN2O4/c1-10-8-12(18-9-11(10)17)19(13(20)22-15(2,3)4)14(21)23-16(5,6)7/h8-9H,1-7H3
InChIKeyIRCGDNMIKIGMJT-UHFFFAOYSA-N
MW387.27 g/mol
LogP4.83
Rot. Bonds1

About tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 22036053) has the molecular formula C16H23BrN2O4 and a molecular weight of 387.27 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID22036053
Molecular FormulaC16H23BrN2O4
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Nametert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1Br
InChIInChI=1S/C16H23BrN2O4/c1-10-8-12(18-9-11(10)17)19(13(20)22-15(2,3)4)14(21)23-16(5,6)7/h8-9H,1-7H3
InChIKeyIRCGDNMIKIGMJT-UHFFFAOYSA-N
XLogP4.83
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 22036053) is tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1Br.
What is the InChIKey of tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IRCGDNMIKIGMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4/c1-10-8-12(18-9-11(10)17)19(13(20)22-15(2,3)4)14(21)23-16(5,6)7/h8-9H,1-7H3.
What are the key properties of tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 387.27 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-4-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 22036053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).