(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H31NO6Si — CID 174032142

IUPAC(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCO[Si](CCCNC(=O)C1C(C(=O)O)[C@@H]2C=C[C@H]1C2)(OCC)OCC
InChIInChI=1S/C18H31NO6Si/c1-4-23-26(24-5-2,25-6-3)11-7-10-19-17(20)15-13-8-9-14(12-13)16(15)18(21)22/h8-9,13-16H,4-7,10-12H2,1-3H3,(H,19,20)(H,21,22)/t13-,14+,15?,16?/m0/s1
InChIKeyLLHZTXMWJLKSDH-QRNKSROTSA-N
MW385.53 g/mol
LogP2.06
Rot. Bonds12

About (1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 174032142) has the molecular formula C18H31NO6Si and a molecular weight of 385.53 g/mol. Its IUPAC name is (1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID174032142
Molecular FormulaC18H31NO6Si
Molecular Weight385.53 g/mol
Exact Mass385.19
IUPAC Name(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCO[Si](CCCNC(=O)C1C(C(=O)O)[C@@H]2C=C[C@H]1C2)(OCC)OCC
InChIInChI=1S/C18H31NO6Si/c1-4-23-26(24-5-2,25-6-3)11-7-10-19-17(20)15-13-8-9-14(12-13)16(15)18(21)22/h8-9,13-16H,4-7,10-12H2,1-3H3,(H,19,20)(H,21,22)/t13-,14+,15?,16?/m0/s1
InChIKeyLLHZTXMWJLKSDH-QRNKSROTSA-N
XLogP2.06
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 166567645
3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166567621
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
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
3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 115515744
3-[(5-hydroxy-4-methylpentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106155572

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 174032142) is (1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCO[Si](CCCNC(=O)C1C(C(=O)O)[C@@H]2C=C[C@H]1C2)(OCC)OCC.
What is the InChIKey of (1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LLHZTXMWJLKSDH-QRNKSROTSA-N. The full InChI is InChI=1S/C18H31NO6Si/c1-4-23-26(24-5-2,25-6-3)11-7-10-19-17(20)15-13-8-9-14(12-13)16(15)18(21)22/h8-9,13-16H,4-7,10-12H2,1-3H3,(H,19,20)(H,21,22)/t13-,14+,15?,16?/m0/s1.
What are the key properties of (1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 385.53 g/mol, XLogP of 2.06, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 174032142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).