benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate

C26H37NO4Si — CID 134852475

IUPACbenzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate
SMILESC=C[C@@H](OCc1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H37NO4Si/c1-7-24(29-18-21-14-10-8-11-15-21)23(20-31-32(5,6)26(2,3)4)27-25(28)30-19-22-16-12-9-13-17-22/h7-17,23-24H,1,18-20H2,2-6H3,(H,27,28)/t23-,24+/m0/s1
InChIKeyCQIBSNZJPQHYKE-BJKOFHAPSA-N
MW455.67 g/mol
LogP6.07
Rot. Bonds11

About benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate

benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate (PubChem CID 134852475) has the molecular formula C26H37NO4Si and a molecular weight of 455.67 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate
PubChem CID134852475
Molecular FormulaC26H37NO4Si
Molecular Weight455.67 g/mol
Exact Mass455.25
IUPAC Namebenzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate
SMILESC=C[C@@H](OCc1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H37NO4Si/c1-7-24(29-18-21-14-10-8-11-15-21)23(20-31-32(5,6)26(2,3)4)27-25(28)30-19-22-16-12-9-13-17-22/h7-17,23-24H,1,18-20H2,2-6H3,(H,27,28)/t23-,24+/m0/s1
InChIKeyCQIBSNZJPQHYKE-BJKOFHAPSA-N
XLogP6.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate (CID 134852475) is benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate is C=C[C@@H](OCc1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate?
The InChIKey is CQIBSNZJPQHYKE-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H37NO4Si/c1-7-24(29-18-21-14-10-8-11-15-21)23(20-31-32(5,6)26(2,3)4)27-25(28)30-19-22-16-12-9-13-17-22/h7-17,23-24H,1,18-20H2,2-6H3,(H,27,28)/t23-,24+/m0/s1.
What are the key properties of benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate?
benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate has a molecular weight of 455.67 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate is sourced from PubChem (CID 134852475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).