ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate

C28H40N2O5Si — CID 10697100

IUPACethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)NC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C28H40N2O5Si/c1-8-34-26(31)24-25(35-36(6,7)28(2,3)4)23(18-20-12-10-9-11-13-20)29-27(32)30(24)19-21-14-16-22(33-5)17-15-21/h9-17,23-25H,8,18-19H2,1-7H3,(H,29,32)/t23-,24+,25+/m0/s1
InChIKeyGNVACORCRRUBOP-ISJGIBHGSA-N
MW512.72 g/mol
LogP5.15
Rot. Bonds9

About ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate

ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate (PubChem CID 10697100) has the molecular formula C28H40N2O5Si and a molecular weight of 512.72 g/mol. Its IUPAC name is ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate
PubChem CID10697100
Molecular FormulaC28H40N2O5Si
Molecular Weight512.72 g/mol
Exact Mass512.27
IUPAC Nameethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)NC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C28H40N2O5Si/c1-8-34-26(31)24-25(35-36(6,7)28(2,3)4)23(18-20-12-10-9-11-13-20)29-27(32)30(24)19-21-14-16-22(33-5)17-15-21/h9-17,23-25H,8,18-19H2,1-7H3,(H,29,32)/t23-,24+,25+/m0/s1
InChIKeyGNVACORCRRUBOP-ISJGIBHGSA-N
XLogP5.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 101375186
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 135014634
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one
CID 135012203
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232
(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10809178

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate?
The IUPAC name of ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate (CID 10697100) is ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate?
The canonical SMILES for ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate is CCOC(=O)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)NC(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate?
The InChIKey is GNVACORCRRUBOP-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H40N2O5Si/c1-8-34-26(31)24-25(35-36(6,7)28(2,3)4)23(18-20-12-10-9-11-13-20)29-27(32)30(24)19-21-14-16-22(33-5)17-15-21/h9-17,23-25H,8,18-19H2,1-7H3,(H,29,32)/t23-,24+,25+/m0/s1.
What are the key properties of ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate?
ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate has a molecular weight of 512.72 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate is sourced from PubChem (CID 10697100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).