[(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

C20H25NO4 — CID 67807585

IUPAC[(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCCOC(=O)/C=C/[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C20H25NO4/c1-3-24-19(22)12-10-16-17-11-9-15(21(17)2)13-18(16)25-20(23)14-7-5-4-6-8-14/h4-8,10,12,15-18H,3,9,11,13H2,1-2H3/b12-10+/t15-,16+,17+,18-/m0/s1
InChIKeyUCICPDUSVHGJAC-ZXMQZYSGSA-N
MW343.42 g/mol
LogP2.81
Rot. Bonds5

About [(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

[(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 67807585) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID67807585
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCCOC(=O)/C=C/[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C20H25NO4/c1-3-24-19(22)12-10-16-17-11-9-15(21(17)2)13-18(16)25-20(23)14-7-5-4-6-8-14/h4-8,10,12,15-18H,3,9,11,13H2,1-2H3/b12-10+/t15-,16+,17+,18-/m0/s1
InChIKeyUCICPDUSVHGJAC-ZXMQZYSGSA-N
XLogP2.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 67807585) is [(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is CCOC(=O)/C=C/[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of [(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is UCICPDUSVHGJAC-ZXMQZYSGSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-24-19(22)12-10-16-17-11-9-15(21(17)2)13-18(16)25-20(23)14-7-5-4-6-8-14/h4-8,10,12,15-18H,3,9,11,13H2,1-2H3/b12-10+/t15-,16+,17+,18-/m0/s1.
What are the key properties of [(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 343.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 67807585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).