[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate

C18H23NO3 — CID 10733061

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCC1c2ccccc2OC1C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C18H23NO3/c1-11-15-5-3-4-6-16(15)22-17(11)18(20)21-14-9-12-7-8-13(10-14)19(12)2/h3-6,11-14,17H,7-10H2,1-2H3/t11?,12-,13+,14?,17?
InChIKeyIBXAGMJBRBZSJI-QZMFKTDNSA-N
MW301.39 g/mol
LogP2.72
Rot. Bonds2

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 10733061) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID10733061
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCC1c2ccccc2OC1C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C18H23NO3/c1-11-15-5-3-4-6-16(15)22-17(11)18(20)21-14-9-12-7-8-13(10-14)19(12)2/h3-6,11-14,17H,7-10H2,1-2H3/t11?,12-,13+,14?,17?
InChIKeyIBXAGMJBRBZSJI-QZMFKTDNSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate (CID 10733061) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate is CC1c2ccccc2OC1C(=O)OC1C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is IBXAGMJBRBZSJI-QZMFKTDNSA-N. The full InChI is InChI=1S/C18H23NO3/c1-11-15-5-3-4-6-16(15)22-17(11)18(20)21-14-9-12-7-8-13(10-14)19(12)2/h3-6,11-14,17H,7-10H2,1-2H3/t11?,12-,13+,14?,17?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 10733061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).