tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C19H26BrN3O3 — CID 142420582

IUPACtert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrN3O3/c1-11-5-10-14(20)21-16(11)22-17(24)15-12-6-8-13(9-7-12)23(15)18(25)26-19(2,3)4/h5,10,12-13,15H,6-9H2,1-4H3,(H,21,22,24)/t12?,13?,15-/m0/s1
InChIKeyNKAMXAHDGDWNST-PIMMBPRGSA-N
MW424.34 g/mol
LogP4.27
Rot. Bonds2

About tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 142420582) has the molecular formula C19H26BrN3O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID142420582
Molecular FormulaC19H26BrN3O3
Molecular Weight424.34 g/mol
Exact Mass423.12
IUPAC Nametert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrN3O3/c1-11-5-10-14(20)21-16(11)22-17(24)15-12-6-8-13(9-7-12)23(15)18(25)26-19(2,3)4/h5,10,12-13,15H,6-9H2,1-4H3,(H,21,22,24)/t12?,13?,15-/m0/s1
InChIKeyNKAMXAHDGDWNST-PIMMBPRGSA-N
XLogP4.27
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 142420582) is tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is Cc1ccc(Br)nc1NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is NKAMXAHDGDWNST-PIMMBPRGSA-N. The full InChI is InChI=1S/C19H26BrN3O3/c1-11-5-10-14(20)21-16(11)22-17(24)15-12-6-8-13(9-7-12)23(15)18(25)26-19(2,3)4/h5,10,12-13,15H,6-9H2,1-4H3,(H,21,22,24)/t12?,13?,15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 424.34 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 142420582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).