tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate

C16H19BrFN3O3 — CID 90401312

IUPACtert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@@H]2O1
InChIInChI=1S/C16H19BrFN3O3/c1-15(2,3)24-14(22)20-13-21-16(4,9-6-11(9)23-13)10-5-8(17)7-19-12(10)18/h5,7,9,11H,6H2,1-4H3,(H,20,21,22)/t9-,11+,16-/m1/s1
InChIKeyMSDLWLHAUHMFDY-SEFYAATASA-N
MW400.25 g/mol
LogP3.50
Rot. Bonds1

About tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate

tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate (PubChem CID 90401312) has the molecular formula C16H19BrFN3O3 and a molecular weight of 400.25 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate
PubChem CID90401312
Molecular FormulaC16H19BrFN3O3
Molecular Weight400.25 g/mol
Exact Mass399.06
IUPAC Nametert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@@H]2O1
InChIInChI=1S/C16H19BrFN3O3/c1-15(2,3)24-14(22)20-13-21-16(4,9-6-11(9)23-13)10-5-8(17)7-19-12(10)18/h5,7,9,11H,6H2,1-4H3,(H,20,21,22)/t9-,11+,16-/m1/s1
InChIKeyMSDLWLHAUHMFDY-SEFYAATASA-N
XLogP3.50
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 123945348
tert-butyl N-[(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 129064733
N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 90441791
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548
(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90413078
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126755150
tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 135140590
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate
CID 153314510
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate (CID 90401312) is tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@@](C)(c2cc(Br)cnc2F)[C@@H]2C[C@@H]2O1.
What is the InChIKey of tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate?
The InChIKey is MSDLWLHAUHMFDY-SEFYAATASA-N. The full InChI is InChI=1S/C16H19BrFN3O3/c1-15(2,3)24-14(22)20-13-21-16(4,9-6-11(9)23-13)10-5-8(17)7-19-12(10)18/h5,7,9,11H,6H2,1-4H3,(H,20,21,22)/t9-,11+,16-/m1/s1.
What are the key properties of tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate?
tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate has a molecular weight of 400.25 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate is sourced from PubChem (CID 90401312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).