3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H25NO5Si — CID 166567621

IUPAC3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCO[Si](C)(CCCNC(=O)C1C2C=CC(C2)C1C(=O)O)OC
InChIInChI=1S/C15H25NO5Si/c1-20-22(3,21-2)8-4-7-16-14(17)12-10-5-6-11(9-10)13(12)15(18)19/h5-6,10-13H,4,7-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyWDAGPFJRCGUPBY-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.38
Rot. Bonds8

About 3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 166567621) has the molecular formula C15H25NO5Si and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID166567621
Molecular FormulaC15H25NO5Si
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCO[Si](C)(CCCNC(=O)C1C2C=CC(C2)C1C(=O)O)OC
InChIInChI=1S/C15H25NO5Si/c1-20-22(3,21-2)8-4-7-16-14(17)12-10-5-6-11(9-10)13(12)15(18)19/h5-6,10-13H,4,7-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyWDAGPFJRCGUPBY-UHFFFAOYSA-N
XLogP1.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 174032142
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
(1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124725493
3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113449938
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51354593
3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 115515744

Frequently Asked Questions

What is the IUPAC name of 3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 166567621) is 3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CO[Si](C)(CCCNC(=O)C1C2C=CC(C2)C1C(=O)O)OC.
What is the InChIKey of 3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WDAGPFJRCGUPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5Si/c1-20-22(3,21-2)8-4-7-16-14(17)12-10-5-6-11(9-10)13(12)15(18)19/h5-6,10-13H,4,7-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 327.45 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 166567621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).