tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate

C29H43NO5Si — CID 131747775

IUPACtert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate
SMILESCON(C)C(=O)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO5Si/c1-28(2,3)35-26(31)22-23(27(32)30(7)33-8)16-15-21-34-36(29(4,5)6,24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-14,17-20,23H,15-16,21-22H2,1-8H3/t23-/m0/s1
InChIKeyRKLOSMSOEWPCCN-QHCPKHFHSA-N
MW513.75 g/mol
LogP4.71
Rot. Bonds11

About tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate

tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate (PubChem CID 131747775) has the molecular formula C29H43NO5Si and a molecular weight of 513.75 g/mol. Its IUPAC name is tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate
PubChem CID131747775
Molecular FormulaC29H43NO5Si
Molecular Weight513.75 g/mol
Exact Mass513.29
IUPAC Nametert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate
SMILESCON(C)C(=O)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO5Si/c1-28(2,3)35-26(31)22-23(27(32)30(7)33-8)16-15-21-34-36(29(4,5)6,24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-14,17-20,23H,15-16,21-22H2,1-8H3/t23-/m0/s1
InChIKeyRKLOSMSOEWPCCN-QHCPKHFHSA-N
XLogP4.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.75
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate?
The IUPAC name of tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate (CID 131747775) is tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate.
What is the SMILES notation for tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate?
The canonical SMILES for tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate is CON(C)C(=O)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate?
The InChIKey is RKLOSMSOEWPCCN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H43NO5Si/c1-28(2,3)35-26(31)22-23(27(32)30(7)33-8)16-15-21-34-36(29(4,5)6,24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-14,17-20,23H,15-16,21-22H2,1-8H3/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate?
tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate has a molecular weight of 513.75 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-[methoxy(methyl)carbamoyl]hexanoate is sourced from PubChem (CID 131747775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).