(1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C15H17NO4 — CID 95985343

IUPAC(1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(CCC(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1
InChIInChI=1S/C15H17NO4/c1-19-11-5-2-10(3-6-11)4-7-14(17)16-9-12-8-13(16)15(18)20-12/h2-3,5-6,12-13H,4,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyDGQCROLVOSPQTB-STQMWFEESA-N
MW275.30 g/mol
LogP1.15
Rot. Bonds4

About (1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 95985343) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID95985343
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(CCC(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1
InChIInChI=1S/C15H17NO4/c1-19-11-5-2-10(3-6-11)4-7-14(17)16-9-12-8-13(16)15(18)20-12/h2-3,5-6,12-13H,4,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyDGQCROLVOSPQTB-STQMWFEESA-N
XLogP1.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 154740365
1,3-bis[3-(4-methoxyphenyl)propanoyl]imidazolidin-2-one
CID 102045392
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 122255237
3-[3-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 143433402
3-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)propanoyl]piperazin-2-one
CID 110420424
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetic acid
CID 119134967
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 95985961
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 80670264
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
1-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 129481460

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 95985343) is (1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is COc1ccc(CCC(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1.
What is the InChIKey of (1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is DGQCROLVOSPQTB-STQMWFEESA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-11-5-2-10(3-6-11)4-7-14(17)16-9-12-8-13(16)15(18)20-12/h2-3,5-6,12-13H,4,7-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of (1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 275.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 95985343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).