2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid

C22H31NO5Si — CID 66721098

IUPAC2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid
SMILESCOc1ccc(CCC(OC(=O)N(C(=O)O)C2CC3C=CC2C3)[Si](C)(C)C)cc1
InChIInChI=1S/C22H31NO5Si/c1-27-18-10-6-15(7-11-18)8-12-20(29(2,3)4)28-22(26)23(21(24)25)19-14-16-5-9-17(19)13-16/h5-7,9-11,16-17,19-20H,8,12-14H2,1-4H3,(H,24,25)
InChIKeyZPXGKIWNUGLFST-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.95
Rot. Bonds7

About 2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid

2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid (PubChem CID 66721098) has the molecular formula C22H31NO5Si and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid
PubChem CID66721098
Molecular FormulaC22H31NO5Si
Molecular Weight417.58 g/mol
Exact Mass417.20
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid
SMILESCOc1ccc(CCC(OC(=O)N(C(=O)O)C2CC3C=CC2C3)[Si](C)(C)C)cc1
InChIInChI=1S/C22H31NO5Si/c1-27-18-10-6-15(7-11-18)8-12-20(29(2,3)4)28-22(26)23(21(24)25)19-14-16-5-9-17(19)13-16/h5-7,9-11,16-17,19-20H,8,12-14H2,1-4H3,(H,24,25)
InChIKeyZPXGKIWNUGLFST-UHFFFAOYSA-N
XLogP4.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid (CID 66721098) is 2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid is COc1ccc(CCC(OC(=O)N(C(=O)O)C2CC3C=CC2C3)[Si](C)(C)C)cc1.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid?
The InChIKey is ZPXGKIWNUGLFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5Si/c1-27-18-10-6-15(7-11-18)8-12-20(29(2,3)4)28-22(26)23(21(24)25)19-14-16-5-9-17(19)13-16/h5-7,9-11,16-17,19-20H,8,12-14H2,1-4H3,(H,24,25).
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid?
2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid has a molecular weight of 417.58 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl-[3-(4-methoxyphenyl)-1-trimethylsilylpropoxy]carbonylcarbamic acid is sourced from PubChem (CID 66721098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).