3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C15H17NO5 — CID 102690097

IUPAC3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCCOc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1CO
InChIInChI=1S/C15H17NO5/c1-2-20-11-4-3-10(7-9(11)8-17)16-14(18)12-5-6-13(21-12)15(16)19/h3-4,7,12-13,17H,2,5-6,8H2,1H3
InChIKeyCNCSIOZPMYNBDY-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.00
Rot. Bonds4

About 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102690097) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102690097
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCCOc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1CO
InChIInChI=1S/C15H17NO5/c1-2-20-11-4-3-10(7-9(11)8-17)16-14(18)12-5-6-13(21-12)15(16)19/h3-4,7,12-13,17H,2,5-6,8H2,1H3
InChIKeyCNCSIOZPMYNBDY-UHFFFAOYSA-N
XLogP1.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-ethoxy-3-(hydroxymethyl)phenyl]imidazolidine-2,4-dione
CID 114007866
3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 47062156
[5-(3,3-dimethylazetidin-1-yl)-2-ethoxyphenyl]methanol
CID 104549171
[2-ethoxy-5-(3-propan-2-ylazetidin-1-yl)phenyl]methanol
CID 104549192
[5-(3,3-diethylazetidin-1-yl)-2-ethoxyphenyl]methanol
CID 104549183
4-[4-ethoxy-3-(hydroxymethyl)anilino]cyclohexan-1-ol
CID 106594412
3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689126
1-[3-(aminomethyl)-4-ethoxyphenyl]-4,4-dimethylpiperidine-2,6-dione
CID 63763210
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyloxolane-2-carboxamide
CID 81329971
4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 102689237
N-cyclopropyl-2-[4-ethoxy-3-(hydroxymethyl)anilino]propanamide
CID 111629887
[2-ethoxy-5-[(2R)-oxan-2-yl]oxyphenyl]methanol
CID 99717398

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102690097) is 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is CCOc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1CO.
What is the InChIKey of 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is CNCSIOZPMYNBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-20-11-4-3-10(7-9(11)8-17)16-14(18)12-5-6-13(21-12)15(16)19/h3-4,7,12-13,17H,2,5-6,8H2,1H3.
What are the key properties of 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 291.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102690097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).