4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid

C12H16N2O4 — CID 44630157

IUPAC4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-7-8-4-5-13-9(6-8)10(15)16/h4-6H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyBSNYTBOSHJFWQM-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.80
Rot. Bonds3

About 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid

4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 44630157) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
PubChem CID44630157
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-7-8-4-5-13-9(6-8)10(15)16/h4-6H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyBSNYTBOSHJFWQM-UHFFFAOYSA-N
XLogP1.80
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid (CID 44630157) is 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)NCc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?
The InChIKey is BSNYTBOSHJFWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-7-8-4-5-13-9(6-8)10(15)16/h4-6H,7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 44630157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).