(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

C13H13NO5 — CID 21305620

IUPAC(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESO=C(OCN1C(=O)C=CC1=O)C1CC2CC1C1OC21
InChIInChI=1S/C13H13NO5/c15-9-1-2-10(16)14(9)5-18-13(17)8-4-6-3-7(8)12-11(6)19-12/h1-2,6-8,11-12H,3-5H2
InChIKeyKRCIFBKWWVHIDM-UHFFFAOYSA-N
MW263.25 g/mol
LogP-0.16
Rot. Bonds3

About (2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 21305620) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID21305620
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESO=C(OCN1C(=O)C=CC1=O)C1CC2CC1C1OC21
InChIInChI=1S/C13H13NO5/c15-9-1-2-10(16)14(9)5-18-13(17)8-4-6-3-7(8)12-11(6)19-12/h1-2,6-8,11-12H,3-5H2
InChIKeyKRCIFBKWWVHIDM-UHFFFAOYSA-N
XLogP-0.16
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 98156367
2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid
CID 129061739
3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 21305622
2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate
CID 146582336
(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 163984291
ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20525052
1-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]pyrrole-2,5-dione
CID 126595986
2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate
CID 167333273
3-oxatricyclo[3.2.1.02,4]octan-6-ylmethanol
CID 23382653
[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
CID 124920048
2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate
CID 102330127
[(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine
CID 15190122

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of (2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 21305620) is (2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is O=C(OCN1C(=O)C=CC1=O)C1CC2CC1C1OC21.
What is the InChIKey of (2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is KRCIFBKWWVHIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-9-1-2-10(16)14(9)5-18-13(17)8-4-6-3-7(8)12-11(6)19-12/h1-2,6-8,11-12H,3-5H2.
What are the key properties of (2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 263.25 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 21305620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).