benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate

C27H43NO5Si — CID 102392839

IUPACbenzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate
SMILESC[C@H](CC=O)CC(=O)CC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C27H43NO5Si/c1-21(14-15-29)16-24(30)13-12-23-17-25(33-34(5,6)27(2,3)4)19-28(18-23)26(31)32-20-22-10-8-7-9-11-22/h7-11,15,21,23,25H,12-14,16-20H2,1-6H3/t21-,23+,25+/m1/s1
InChIKeyHAKGQMVJTZRCQD-VTZPFEBOSA-N
MW489.73 g/mol
LogP6.00
Rot. Bonds11

About benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate

benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate (PubChem CID 102392839) has the molecular formula C27H43NO5Si and a molecular weight of 489.73 g/mol. Its IUPAC name is benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate
PubChem CID102392839
Molecular FormulaC27H43NO5Si
Molecular Weight489.73 g/mol
Exact Mass489.29
IUPAC Namebenzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate
SMILESC[C@H](CC=O)CC(=O)CC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C27H43NO5Si/c1-21(14-15-29)16-24(30)13-12-23-17-25(33-34(5,6)27(2,3)4)19-28(18-23)26(31)32-20-22-10-8-7-9-11-22/h7-11,15,21,23,25H,12-14,16-20H2,1-6H3/t21-,23+,25+/m1/s1
InChIKeyHAKGQMVJTZRCQD-VTZPFEBOSA-N
XLogP6.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate (CID 102392839) is benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate is C[C@H](CC=O)CC(=O)CC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate?
The InChIKey is HAKGQMVJTZRCQD-VTZPFEBOSA-N. The full InChI is InChI=1S/C27H43NO5Si/c1-21(14-15-29)16-24(30)13-12-23-17-25(33-34(5,6)27(2,3)4)19-28(18-23)26(31)32-20-22-10-8-7-9-11-22/h7-11,15,21,23,25H,12-14,16-20H2,1-6H3/t21-,23+,25+/m1/s1.
What are the key properties of benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate?
benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate has a molecular weight of 489.73 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate is sourced from PubChem (CID 102392839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).