[(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium

C22H40NO5Si+ — CID 174116905

IUPAC[(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium
SMILESCCOC(=O)CC1=CC=C([C@@H](C)[N+](C[SiH3])(C(=O)OC(C)(C)C)C(C)(C)OC)CC1
InChIInChI=1S/C22H40NO5Si/c1-9-27-19(24)14-17-10-12-18(13-11-17)16(2)23(15-29,22(6,7)26-8)20(25)28-21(3,4)5/h10,12,16H,9,11,13-15H2,1-8,29H3/q+1/t16-,23?/m1/s1
InChIKeyNUDFUGPLGVVHFU-ADRQNKRLSA-N
MW426.65 g/mol
LogP3.43
Rot. Bonds8

About [(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium

[(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium (PubChem CID 174116905) has the molecular formula C22H40NO5Si+ and a molecular weight of 426.65 g/mol. Its IUPAC name is [(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium.

Molecular Properties

Compound Name[(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium
PubChem CID174116905
Molecular FormulaC22H40NO5Si+
Molecular Weight426.65 g/mol
Exact Mass426.27
IUPAC Name[(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium
SMILESCCOC(=O)CC1=CC=C([C@@H](C)[N+](C[SiH3])(C(=O)OC(C)(C)C)C(C)(C)OC)CC1
InChIInChI=1S/C22H40NO5Si/c1-9-27-19(24)14-17-10-12-18(13-11-17)16(2)23(15-29,22(6,7)26-8)20(25)28-21(3,4)5/h10,12,16H,9,11,13-15H2,1-8,29H3/q+1/t16-,23?/m1/s1
InChIKeyNUDFUGPLGVVHFU-ADRQNKRLSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium?
The IUPAC name of [(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium (CID 174116905) is [(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium.
What is the SMILES notation for [(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium?
The canonical SMILES for [(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium is CCOC(=O)CC1=CC=C([C@@H](C)[N+](C[SiH3])(C(=O)OC(C)(C)C)C(C)(C)OC)CC1.
What is the InChIKey of [(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium?
The InChIKey is NUDFUGPLGVVHFU-ADRQNKRLSA-N. The full InChI is InChI=1S/C22H40NO5Si/c1-9-27-19(24)14-17-10-12-18(13-11-17)16(2)23(15-29,22(6,7)26-8)20(25)28-21(3,4)5/h10,12,16H,9,11,13-15H2,1-8,29H3/q+1/t16-,23?/m1/s1.
What are the key properties of [(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium?
[(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium has a molecular weight of 426.65 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium is sourced from PubChem (CID 174116905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).