(6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate

C12H13BrFN3O4 — CID 142743984

IUPAC(6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate
SMILESCOc1cc(Br)nc(OC(=O)N2CC(F)CC2C(N)=O)c1
InChIInChI=1S/C12H13BrFN3O4/c1-20-7-3-9(13)16-10(4-7)21-12(19)17-5-6(14)2-8(17)11(15)18/h3-4,6,8H,2,5H2,1H3,(H2,15,18)
InChIKeyNKRVEMKZSPTDDN-UHFFFAOYSA-N
MW362.16 g/mol
LogP1.25
Rot. Bonds3

About (6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate

(6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate (PubChem CID 142743984) has the molecular formula C12H13BrFN3O4 and a molecular weight of 362.16 g/mol. Its IUPAC name is (6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate
PubChem CID142743984
Molecular FormulaC12H13BrFN3O4
Molecular Weight362.16 g/mol
Exact Mass361.01
IUPAC Name(6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate
SMILESCOc1cc(Br)nc(OC(=O)N2CC(F)CC2C(N)=O)c1
InChIInChI=1S/C12H13BrFN3O4/c1-20-7-3-9(13)16-10(4-7)21-12(19)17-5-6(14)2-8(17)11(15)18/h3-4,6,8H,2,5H2,1H3,(H2,15,18)
InChIKeyNKRVEMKZSPTDDN-UHFFFAOYSA-N
XLogP1.25
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
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-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of (6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate (CID 142743984) is (6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for (6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for (6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate is COc1cc(Br)nc(OC(=O)N2CC(F)CC2C(N)=O)c1.
What is the InChIKey of (6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is NKRVEMKZSPTDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O4/c1-20-7-3-9(13)16-10(4-7)21-12(19)17-5-6(14)2-8(17)11(15)18/h3-4,6,8H,2,5H2,1H3,(H2,15,18).
What are the key properties of (6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate?
(6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 362.16 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 142743984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).