(1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane

C16H23NO2 — CID 70488088

IUPAC(1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane
SMILESCCO[C@H]1CC2CN(C)C[C@@]21c1cccc(OC)c1
InChIInChI=1S/C16H23NO2/c1-4-19-15-9-13-10-17(2)11-16(13,15)12-6-5-7-14(8-12)18-3/h5-8,13,15H,4,9-11H2,1-3H3/t13?,15-,16+/m0/s1
InChIKeyXMFOFIZYWCMUAY-PXWJKWRZSA-N
MW261.37 g/mol
LogP2.30
Rot. Bonds4

About (1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane

(1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane (PubChem CID 70488088) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane
PubChem CID70488088
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane
SMILESCCO[C@H]1CC2CN(C)C[C@@]21c1cccc(OC)c1
InChIInChI=1S/C16H23NO2/c1-4-19-15-9-13-10-17(2)11-16(13,15)12-6-5-7-14(8-12)18-3/h5-8,13,15H,4,9-11H2,1-3H3/t13?,15-,16+/m0/s1
InChIKeyXMFOFIZYWCMUAY-PXWJKWRZSA-N
XLogP2.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane?
The IUPAC name of (1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane (CID 70488088) is (1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane is CCO[C@H]1CC2CN(C)C[C@@]21c1cccc(OC)c1.
What is the InChIKey of (1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane?
The InChIKey is XMFOFIZYWCMUAY-PXWJKWRZSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-19-15-9-13-10-17(2)11-16(13,15)12-6-5-7-14(8-12)18-3/h5-8,13,15H,4,9-11H2,1-3H3/t13?,15-,16+/m0/s1.
What are the key properties of (1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane?
(1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane has a molecular weight of 261.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 70488088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).