ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate

C17H30N2O4Si — CID 86595162

IUPACethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H](CC=O)[C@H](C)O[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C17H30N2O4Si/c1-8-22-16(21)14-11-19(12-18-14)15(9-10-20)13(2)23-24(6,7)17(3,4)5/h10-13,15H,8-9H2,1-7H3/t13-,15+/m0/s1
InChIKeyCVWKYHVTQXPAQV-DZGCQCFKSA-N
MW354.52 g/mol
LogP3.60
Rot. Bonds8

About ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate

ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate (PubChem CID 86595162) has the molecular formula C17H30N2O4Si and a molecular weight of 354.52 g/mol. Its IUPAC name is ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate
PubChem CID86595162
Molecular FormulaC17H30N2O4Si
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Nameethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H](CC=O)[C@H](C)O[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C17H30N2O4Si/c1-8-22-16(21)14-11-19(12-18-14)15(9-10-20)13(2)23-24(6,7)17(3,4)5/h10-13,15H,8-9H2,1-7H3/t13-,15+/m0/s1
InChIKeyCVWKYHVTQXPAQV-DZGCQCFKSA-N
XLogP3.60
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate (CID 86595162) is ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate is CCOC(=O)c1cn([C@H](CC=O)[C@H](C)O[Si](C)(C)C(C)(C)C)cn1.
What is the InChIKey of ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate?
The InChIKey is CVWKYHVTQXPAQV-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H30N2O4Si/c1-8-22-16(21)14-11-19(12-18-14)15(9-10-20)13(2)23-24(6,7)17(3,4)5/h10-13,15H,8-9H2,1-7H3/t13-,15+/m0/s1.
What are the key properties of ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate?
ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate has a molecular weight of 354.52 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate is sourced from PubChem (CID 86595162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).