3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid

C17H23BrN2O6 — CID 169102531

IUPAC3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CBr)cnc1C(=O)O
InChIInChI=1S/C17H23BrN2O6/c1-16(2,3)25-14(23)20(15(24)26-17(4,5)6)11-7-10(8-18)9-19-12(11)13(21)22/h7,9H,8H2,1-6H3,(H,21,22)
InChIKeyVBOOYRHLMWZMOZ-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.35
Rot. Bonds3

About 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid (PubChem CID 169102531) has the molecular formula C17H23BrN2O6 and a molecular weight of 431.28 g/mol. Its IUPAC name is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid
PubChem CID169102531
Molecular FormulaC17H23BrN2O6
Molecular Weight431.28 g/mol
Exact Mass430.07
IUPAC Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CBr)cnc1C(=O)O
InChIInChI=1S/C17H23BrN2O6/c1-16(2,3)25-14(23)20(15(24)26-17(4,5)6)11-7-10(8-18)9-19-12(11)13(21)22/h7,9H,8H2,1-6H3,(H,21,22)
InChIKeyVBOOYRHLMWZMOZ-UHFFFAOYSA-N
XLogP4.35
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate
CID 176589847
tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171618455
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate
CID 169102561
sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride
CID 167711420
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylic acid
CID 22036054
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163250241
5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid
CID 67717072
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
tert-butyl N-methyl-N-[5-(methylaminomethyl)-2-pyridinyl]carbamate
CID 145198356
tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134191898

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid (CID 169102531) is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CBr)cnc1C(=O)O.
What is the InChIKey of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid?
The InChIKey is VBOOYRHLMWZMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O6/c1-16(2,3)25-14(23)20(15(24)26-17(4,5)6)11-7-10(8-18)9-19-12(11)13(21)22/h7,9H,8H2,1-6H3,(H,21,22).
What are the key properties of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid?
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid has a molecular weight of 431.28 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 169102531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).