tert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate

C22H37NO4Si — CID 11625648

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

About tert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate

tert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate (PubChem CID 11625648) has the molecular formula C22H37NO4Si and a molecular weight of 407.63 g/mol. Its IUPAC name is tert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate
PubChem CID11625648
Molecular FormulaC22H37NO4Si
Molecular Weight407.63 g/mol
Exact Mass407.25
IUPAC Nametert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C\[C@H](O)c1ccccc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H37NO4Si/c1-21(2,3)27-20(25)23-18(16-26-28(7,8)22(4,5)6)14-15-19(24)17-12-10-9-11-13-17/h9-15,18-19,24H,16H2,1-8H3,(H,23,25)/b15-14-/t18-,19+/m1/s1
InChIKeyQOEZLPDAQLTUAR-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,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate (CID 11625648) is tert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](/C=C\[C@H](O)c1ccccc1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate?
The InChIKey is QOEZLPDAQLTUAR-LOBVBGPYSA-N. The full InChI is InChI=1S/C22H37NO4Si/c1-21(2,3)27-20(25)23-18(16-26-28(7,8)22(4,5)6)14-15-19(24)17-12-10-9-11-13-17/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,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate?
tert-butyl N-[(Z,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]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,2R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-phenylpent-3-en-2-yl]carbamate is sourced from PubChem (CID 11625648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).