tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate

C16H22BrN3O4 — CID 139347935

IUPACtert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1nc(Br)ccc1NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(22)20-9-5-6-11(20)13(21)18-10-7-8-12(17)19-14(10)23-4/h7-8,11H,5-6,9H2,1-4H3,(H,18,21)/t11-/m1/s1
InChIKeyLENVCSHQFQXSQQ-LLVKDONJSA-N
MW400.27 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 139347935) has the molecular formula C16H22BrN3O4 and a molecular weight of 400.27 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID139347935
Molecular FormulaC16H22BrN3O4
Molecular Weight400.27 g/mol
Exact Mass399.08
IUPAC Nametert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1nc(Br)ccc1NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(22)20-9-5-6-11(20)13(21)18-10-7-8-12(17)19-14(10)23-4/h7-8,11H,5-6,9H2,1-4H3,(H,18,21)/t11-/m1/s1
InChIKeyLENVCSHQFQXSQQ-LLVKDONJSA-N
XLogP3.19
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate (CID 139347935) is tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate is COc1nc(Br)ccc1NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LENVCSHQFQXSQQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(22)20-9-5-6-11(20)13(21)18-10-7-8-12(17)19-14(10)23-4/h7-8,11H,5-6,9H2,1-4H3,(H,18,21)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139347935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).