6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid

C16H22BrN3O4 — CID 138487971

IUPAC6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1ccc(C(=O)O)nc1Br
InChIInChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(23)20-8-4-5-10(20)9-18-11-6-7-12(14(21)22)19-13(11)17/h6-7,10,18H,4-5,8-9H2,1-3H3,(H,21,22)
InChIKeyMOBDSXPBZLQQEL-UHFFFAOYSA-N
MW400.27 g/mol
LogP3.35
Rot. Bonds4

About 6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid

6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid (PubChem CID 138487971) has the molecular formula C16H22BrN3O4 and a molecular weight of 400.27 g/mol. Its IUPAC name is 6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
PubChem CID138487971
Molecular FormulaC16H22BrN3O4
Molecular Weight400.27 g/mol
Exact Mass399.08
IUPAC Name6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1ccc(C(=O)O)nc1Br
InChIInChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(23)20-8-4-5-10(20)9-18-11-6-7-12(14(21)22)19-13(11)17/h6-7,10,18H,4-5,8-9H2,1-3H3,(H,21,22)
InChIKeyMOBDSXPBZLQQEL-UHFFFAOYSA-N
XLogP3.35
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid (CID 138487971) is 6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1CNc1ccc(C(=O)O)nc1Br.
What is the InChIKey of 6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid?
The InChIKey is MOBDSXPBZLQQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(23)20-8-4-5-10(20)9-18-11-6-7-12(14(21)22)19-13(11)17/h6-7,10,18H,4-5,8-9H2,1-3H3,(H,21,22).
What are the key properties of 6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid?
6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid has a molecular weight of 400.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 138487971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).