[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C23H29NO5 — CID 11889059

IUPAC[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(C)c2c1
InChIInChI=1S/C23H29NO5/c1-14-17-8-16(27-5)6-7-18(17)29-20(14)21(26)28-11-19(25)24-13-23(4)10-15(24)9-22(2,3)12-23/h6-8,15H,9-13H2,1-5H3/t15-,23-/m0/s1
InChIKeyKSDACPVMWHYUGT-WNSKOXEYSA-N
MW399.49 g/mol
LogP4.33
Rot. Bonds4

About [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 11889059) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID11889059
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(C)c2c1
InChIInChI=1S/C23H29NO5/c1-14-17-8-16(27-5)6-7-18(17)29-20(14)21(26)28-11-19(25)24-13-23(4)10-15(24)9-22(2,3)12-23/h6-8,15H,9-13H2,1-5H3/t15-,23-/m0/s1
InChIKeyKSDACPVMWHYUGT-WNSKOXEYSA-N
XLogP4.33
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7915554
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate
CID 98285168
ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 4019132
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 11914472
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 98412623
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 23849906
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-nitrofuran-2-carboxylate
CID 2092367
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7899306
[2-(3-fluorophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8675985
2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11906825

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 11889059) is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(C)c2c1.
What is the InChIKey of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is KSDACPVMWHYUGT-WNSKOXEYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-14-17-8-16(27-5)6-7-18(17)29-20(14)21(26)28-11-19(25)24-13-23(4)10-15(24)9-22(2,3)12-23/h6-8,15H,9-13H2,1-5H3/t15-,23-/m0/s1.
What are the key properties of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 11889059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).