tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

C17H22FN3O4 — CID 169110829

IUPACtert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H]3C[C@@H]32)c(F)n1
InChIInChI=1S/C17H22FN3O4/c1-17(2,3)25-16(23)21-8-7-20(12-9-13(12)21)11-6-5-10(15(22)24-4)19-14(11)18/h5-6,12-13H,7-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyPJPBCYUXXCPBLX-QWHCGFSZSA-N
MW351.38 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 169110829) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID169110829
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Nametert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H]3C[C@@H]32)c(F)n1
InChIInChI=1S/C17H22FN3O4/c1-17(2,3)25-16(23)21-8-7-20(12-9-13(12)21)11-6-5-10(15(22)24-4)19-14(11)18/h5-6,12-13H,7-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyPJPBCYUXXCPBLX-QWHCGFSZSA-N
XLogP2.21
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (CID 169110829) is tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H]3C[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[4.1.0]heptane-2-carboxylate?
The InChIKey is PJPBCYUXXCPBLX-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-17(2,3)25-16(23)21-8-7-20(12-9-13(12)21)11-6-5-10(15(22)24-4)19-14(11)18/h5-6,12-13H,7-9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
tert-butyl (1R,6S)-5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 2.21, 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[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 169110829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).