tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate

C16H20BrF2N3O3 — CID 162528053

IUPACtert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc(Br)n2)C(F)(F)C1
InChIInChI=1S/C16H20BrF2N3O3/c1-15(2,3)25-14(24)22-8-7-11(16(18,19)9-22)21-13(23)10-5-4-6-12(17)20-10/h4-6,11H,7-9H2,1-3H3,(H,21,23)
InChIKeyQTUUMKZPBQLETG-UHFFFAOYSA-N
MW420.25 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 162528053) has the molecular formula C16H20BrF2N3O3 and a molecular weight of 420.25 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate
PubChem CID162528053
Molecular FormulaC16H20BrF2N3O3
Molecular Weight420.25 g/mol
Exact Mass419.07
IUPAC Nametert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc(Br)n2)C(F)(F)C1
InChIInChI=1S/C16H20BrF2N3O3/c1-15(2,3)25-14(24)22-8-7-11(16(18,19)9-22)21-13(23)10-5-4-6-12(17)20-10/h4-6,11H,7-9H2,1-3H3,(H,21,23)
InChIKeyQTUUMKZPBQLETG-UHFFFAOYSA-N
XLogP3.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.22
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 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate (CID 162528053) is tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc(Br)n2)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is QTUUMKZPBQLETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2N3O3/c1-15(2,3)25-14(24)22-8-7-11(16(18,19)9-22)21-13(23)10-5-4-6-12(17)20-10/h4-6,11H,7-9H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 420.25 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 162528053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).