3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one

C18H25NO4 — CID 110211701

IUPAC3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESCOCCC(=O)N1C2CCC(C2)[C@H]1COc1ccc(OC)cc1
InChIInChI=1S/C18H25NO4/c1-21-10-9-18(20)19-14-4-3-13(11-14)17(19)12-23-16-7-5-15(22-2)6-8-16/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t13?,14?,17-/m1/s1
InChIKeyUNQARWIBHTUWRD-MQBCKMQZSA-N
MW319.40 g/mol
LogP2.49
Rot. Bonds7

About 3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one

3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one (PubChem CID 110211701) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
PubChem CID110211701
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESCOCCC(=O)N1C2CCC(C2)[C@H]1COc1ccc(OC)cc1
InChIInChI=1S/C18H25NO4/c1-21-10-9-18(20)19-14-4-3-13(11-14)17(19)12-23-16-7-5-15(22-2)6-8-16/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t13?,14?,17-/m1/s1
InChIKeyUNQARWIBHTUWRD-MQBCKMQZSA-N
XLogP2.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one (CID 110211701) is 3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one is COCCC(=O)N1C2CCC(C2)[C@H]1COc1ccc(OC)cc1.
What is the InChIKey of 3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The InChIKey is UNQARWIBHTUWRD-MQBCKMQZSA-N. The full InChI is InChI=1S/C18H25NO4/c1-21-10-9-18(20)19-14-4-3-13(11-14)17(19)12-23-16-7-5-15(22-2)6-8-16/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t13?,14?,17-/m1/s1.
What are the key properties of 3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one?
3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one has a molecular weight of 319.40 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one is sourced from PubChem (CID 110211701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).