2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid

C12H15BrN2O4 — CID 68842909

IUPAC2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(CC(=O)O)n1
InChIInChI=1S/C12H15BrN2O4/c1-12(2,3)19-11(18)15-9-5-4-7(13)8(14-9)6-10(16)17/h4-5H,6H2,1-3H3,(H,16,17)(H,14,15,18)
InChIKeyRHWOHQVXINICPK-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.82
Rot. Bonds3

About 2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid

2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid (PubChem CID 68842909) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid
PubChem CID68842909
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(CC(=O)O)n1
InChIInChI=1S/C12H15BrN2O4/c1-12(2,3)19-11(18)15-9-5-4-7(13)8(14-9)6-10(16)17/h4-5H,6H2,1-3H3,(H,16,17)(H,14,15,18)
InChIKeyRHWOHQVXINICPK-UHFFFAOYSA-N
XLogP2.82
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754
tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate
CID 56924569
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
tert-butyl N-(5-cyano-6-ethyl-2-pyridinyl)carbamate
CID 18926411
tert-butyl N-[5-(aminomethyl)-6-methyl-2-pyridinyl]carbamate
CID 10681361
tert-butyl N-(6-amino-5-fluoro-2-pyridinyl)carbamate
CID 135132369
tert-butyl N-(6-fluoro-5-iodo-2-pyridinyl)carbamate
CID 140956975
tert-butyl N-[6-methyl-5-(methylamino)-2-pyridinyl]carbamate
CID 19358376
tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192
tert-butyl N-(5-ethyl-6-methoxypyrazin-2-yl)carbamate
CID 145226856
tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate
CID 166521476
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid (CID 68842909) is 2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid is CC(C)(C)OC(=O)Nc1ccc(Br)c(CC(=O)O)n1.
What is the InChIKey of 2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid?
The InChIKey is RHWOHQVXINICPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-12(2,3)19-11(18)15-9-5-4-7(13)8(14-9)6-10(16)17/h4-5H,6H2,1-3H3,(H,16,17)(H,14,15,18).
What are the key properties of 2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid?
2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid has a molecular weight of 331.17 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid is sourced from PubChem (CID 68842909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).