(5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid

C16H23BrN2O4 — CID 70037366

IUPAC(5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid
SMILESCc1c(N(C(=O)O)C(=O)O)nc(C(C)(C)C)c(Br)c1C(C)(C)C
InChIInChI=1S/C16H23BrN2O4/c1-8-9(15(2,3)4)10(17)11(16(5,6)7)18-12(8)19(13(20)21)14(22)23/h1-7H3,(H,20,21)(H,22,23)
InChIKeyXAIJKEJQPJLVIE-UHFFFAOYSA-N
MW387.27 g/mol
LogP4.91
Rot. Bonds1

About (5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid

(5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid (PubChem CID 70037366) has the molecular formula C16H23BrN2O4 and a molecular weight of 387.27 g/mol. Its IUPAC name is (5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid.

Molecular Properties

Compound Name(5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid
PubChem CID70037366
Molecular FormulaC16H23BrN2O4
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Name(5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid
SMILESCc1c(N(C(=O)O)C(=O)O)nc(C(C)(C)C)c(Br)c1C(C)(C)C
InChIInChI=1S/C16H23BrN2O4/c1-8-9(15(2,3)4)10(17)11(16(5,6)7)18-12(8)19(13(20)21)14(22)23/h1-7H3,(H,20,21)(H,22,23)
InChIKeyXAIJKEJQPJLVIE-UHFFFAOYSA-N
XLogP4.91
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid?
The IUPAC name of (5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid (CID 70037366) is (5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid.
What is the SMILES notation for (5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid?
The canonical SMILES for (5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid is Cc1c(N(C(=O)O)C(=O)O)nc(C(C)(C)C)c(Br)c1C(C)(C)C.
What is the InChIKey of (5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid?
The InChIKey is XAIJKEJQPJLVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4/c1-8-9(15(2,3)4)10(17)11(16(5,6)7)18-12(8)19(13(20)21)14(22)23/h1-7H3,(H,20,21)(H,22,23).
What are the key properties of (5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid?
(5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid has a molecular weight of 387.27 g/mol, XLogP of 4.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4,6-ditert-butyl-3-methyl-2-pyridinyl)-carboxycarbamic acid is sourced from PubChem (CID 70037366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).