tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

C18H24FN3O4 — CID 169110724

IUPACtert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H]3CC[C@@H]32)c(F)n1
InChIInChI=1S/C18H24FN3O4/c1-18(2,3)26-17(24)22-10-9-21(12-7-8-13(12)22)14-6-5-11(16(23)25-4)20-15(14)19/h5-6,12-13H,7-10H2,1-4H3/t12-,13+/m0/s1
InChIKeyHHYFUOHEPQTAQB-QWHCGFSZSA-N
MW365.41 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 169110724) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
PubChem CID169110724
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Nametert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H]3CC[C@@H]32)c(F)n1
InChIInChI=1S/C18H24FN3O4/c1-18(2,3)26-17(24)22-10-9-21(12-7-8-13(12)22)14-6-5-11(16(23)25-4)20-15(14)19/h5-6,12-13H,7-10H2,1-4H3/t12-,13+/m0/s1
InChIKeyHHYFUOHEPQTAQB-QWHCGFSZSA-N
XLogP2.60
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Related Compounds

[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487874
[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487881
2-tert-butyl 6-methyl 1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2,6-dicarboxylate
CID 72207455
Methyl 6-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
CID 46394503
5-[(Tert-butoxy)carbonyl]-5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylic acid
CID 121229878
methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate
CID 59432832
methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate
CID 59682933
methyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate
CID 88907233
5-(4-(Tert-butoxycarbonyl)-3-methylpiperazin-1-yl)-3-fluoropicolinic acid
CID 117770918
Ethyl 5-((di-[tert-butoxycarbonyl])amino)-3-fluoropicolinate
CID 118878070
Tert-butyl 4-(2-fluoro-6-(methoxycarbonyl)pyridin-3-yl)piperazine-1-carboxylate
CID 155586921
Methyl 6-fluoro-5-(1-piperazinyl)-2-pyridinecarboxylate
CID 162524533

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (CID 169110724) is tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H]3CC[C@@H]32)c(F)n1.
What is the InChIKey of tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is HHYFUOHEPQTAQB-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-18(2,3)26-17(24)22-10-9-21(12-7-8-13(12)22)14-6-5-11(16(23)25-4)20-15(14)19/h5-6,12-13H,7-10H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 169110724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).