3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one

C14H12N2O5 — CID 95985359

IUPAC3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C1O[C@H]2C[C@@H]1N(C(=O)Cn1c(=O)oc3ccccc31)C2
InChIInChI=1S/C14H12N2O5/c17-12(15-6-8-5-10(15)13(18)20-8)7-16-9-3-1-2-4-11(9)21-14(16)19/h1-4,8,10H,5-7H2/t8-,10-/m0/s1
InChIKeyAOEFEZZDHRNUBM-WPRPVWTQSA-N
MW288.26 g/mol
LogP0.12
Rot. Bonds2

About 3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 95985359) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID95985359
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C1O[C@H]2C[C@@H]1N(C(=O)Cn1c(=O)oc3ccccc31)C2
InChIInChI=1S/C14H12N2O5/c17-12(15-6-8-5-10(15)13(18)20-8)7-16-9-3-1-2-4-11(9)21-14(16)19/h1-4,8,10H,5-7H2/t8-,10-/m0/s1
InChIKeyAOEFEZZDHRNUBM-WPRPVWTQSA-N
XLogP0.12
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 79029576
3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2088423
3-[2-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 129428379
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985334
3-[2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 70723414
3-[2-oxo-2-[(2R)-2-pyridin-2-ylpiperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 95862581
3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 90615899
3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 44587037
3-[[1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122274806
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one (CID 95985359) is 3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one is O=C1O[C@H]2C[C@@H]1N(C(=O)Cn1c(=O)oc3ccccc31)C2.
What is the InChIKey of 3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is AOEFEZZDHRNUBM-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-12(15-6-8-5-10(15)13(18)20-8)7-16-9-3-1-2-4-11(9)21-14(16)19/h1-4,8,10H,5-7H2/t8-,10-/m0/s1.
What are the key properties of 3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 288.26 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 95985359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).