3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C10H13NO5 — CID 89326094

IUPAC3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=CCNC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C10H13NO5/c12-4-3-11-9(13)7-5-1-2-6(16-5)8(7)10(14)15/h4-8H,1-3H2,(H,11,13)(H,14,15)
InChIKeyHCMAMQXRVHTDSL-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.82
Rot. Bonds4

About 3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 89326094) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID89326094
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=CCNC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C10H13NO5/c12-4-3-11-9(13)7-5-1-2-6(16-5)8(7)10(14)15/h4-8H,1-3H2,(H,11,13)(H,14,15)
InChIKeyHCMAMQXRVHTDSL-UHFFFAOYSA-N
XLogP-0.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68665272
(1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 50903587
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52949195
(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879758
(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27449785
3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379037
3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 56596978
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642307
(1S,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52944503
4-(2-oxoethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 174774868
(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724780

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 89326094) is 3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=CCNC(=O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HCMAMQXRVHTDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c12-4-3-11-9(13)7-5-1-2-6(16-5)8(7)10(14)15/h4-8H,1-3H2,(H,11,13)(H,14,15).
What are the key properties of 3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of -0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 89326094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).