[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid

C17H15N3O5 — CID 121377565

IUPAC[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](NC(=O)O)[C@H]2O3)ccn1
InChIInChI=1S/C17H15N3O5/c1-18-16(21)11-7-9(4-5-19-11)24-8-2-3-12-10(6-8)13-14(15(13)25-12)20-17(22)23/h2-7,13-15,20H,1H3,(H,18,21)(H,22,23)/t13-,14-,15-/m0/s1
InChIKeyJSFJEMNETQEYBA-KKUMJFAQSA-N
MW341.32 g/mol
LogP1.73
Rot. Bonds4

About [(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid

[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid (PubChem CID 121377565) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is [(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid
PubChem CID121377565
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](NC(=O)O)[C@H]2O3)ccn1
InChIInChI=1S/C17H15N3O5/c1-18-16(21)11-7-9(4-5-19-11)24-8-2-3-12-10(6-8)13-14(15(13)25-12)20-17(22)23/h2-7,13-15,20H,1H3,(H,18,21)(H,22,23)/t13-,14-,15-/m0/s1
InChIKeyJSFJEMNETQEYBA-KKUMJFAQSA-N
XLogP1.73
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid?
The IUPAC name of [(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid (CID 121377565) is [(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid.
What is the SMILES notation for [(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid?
The canonical SMILES for [(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid is CNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](NC(=O)O)[C@H]2O3)ccn1.
What is the InChIKey of [(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid?
The InChIKey is JSFJEMNETQEYBA-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-18-16(21)11-7-9(4-5-19-11)24-8-2-3-12-10(6-8)13-14(15(13)25-12)20-17(22)23/h2-7,13-15,20H,1H3,(H,18,21)(H,22,23)/t13-,14-,15-/m0/s1.
What are the key properties of [(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid?
[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid has a molecular weight of 341.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid is sourced from PubChem (CID 121377565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).