(5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C12H15BrN2O4 — CID 155271141

IUPAC(5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCc1c(Br)cncc1N(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H15BrN2O4/c1-7-8(13)5-14-6-9(7)15(10(16)17)11(18)19-12(2,3)4/h5-6H,1-4H3,(H,16,17)
InChIKeyDDIIHCMFNDORRN-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.57
Rot. Bonds1

About (5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

(5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 155271141) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is (5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name(5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID155271141
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name(5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCc1c(Br)cncc1N(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H15BrN2O4/c1-7-8(13)5-14-6-9(7)15(10(16)17)11(18)19-12(2,3)4/h5-6H,1-4H3,(H,16,17)
InChIKeyDDIIHCMFNDORRN-UHFFFAOYSA-N
XLogP3.57
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118318074
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
(5-bromo-4-methyl-3-pyridinyl) N,N-dimethylcarbamate
CID 174161433
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
(5-amino-2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 154945172
(3-fluoro-4-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161572
[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 122457840
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
[5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 146464080
[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 86680732
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of (5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 155271141) is (5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for (5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for (5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is Cc1c(Br)cncc1N(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is DDIIHCMFNDORRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-7-8(13)5-14-6-9(7)15(10(16)17)11(18)19-12(2,3)4/h5-6H,1-4H3,(H,16,17).
What are the key properties of (5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
(5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 331.17 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 155271141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).