tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate

C22H37NO4Si — CID 11711218

IUPACtert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](/C=C\[C@@H](O)CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H37NO4Si/c1-21(2,3)27-20(25)23-19(17-12-10-9-11-13-17)15-14-18(24)16-26-28(7,8)22(4,5)6/h9-15,18-19,24H,16H2,1-8H3,(H,23,25)/b15-14-/t18-,19+/m1/s1
InChIKeyAXWQEIJBHRJDLV-LOBVBGPYSA-N
MW407.63 g/mol
LogP5.19
Rot. Bonds7

About tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate

tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate (PubChem CID 11711218) has the molecular formula C22H37NO4Si and a molecular weight of 407.63 g/mol. Its IUPAC name is tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate
PubChem CID11711218
Molecular FormulaC22H37NO4Si
Molecular Weight407.63 g/mol
Exact Mass407.25
IUPAC Nametert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](/C=C\[C@@H](O)CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H37NO4Si/c1-21(2,3)27-20(25)23-19(17-12-10-9-11-13-17)15-14-18(24)16-26-28(7,8)22(4,5)6/h9-15,18-19,24H,16H2,1-8H3,(H,23,25)/b15-14-/t18-,19+/m1/s1
InChIKeyAXWQEIJBHRJDLV-LOBVBGPYSA-N
XLogP5.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.63
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate (CID 11711218) is tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate is CC(C)(C)OC(=O)N[C@@H](/C=C\[C@@H](O)CO[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate?
The InChIKey is AXWQEIJBHRJDLV-LOBVBGPYSA-N. The full InChI is InChI=1S/C22H37NO4Si/c1-21(2,3)27-20(25)23-19(17-12-10-9-11-13-17)15-14-18(24)16-26-28(7,8)22(4,5)6/h9-15,18-19,24H,16H2,1-8H3,(H,23,25)/b15-14-/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate?
tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate has a molecular weight of 407.63 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,1S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-phenylpent-2-enyl]carbamate is sourced from PubChem (CID 11711218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).