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

C22H37NO3Si — CID 10524520

IUPACtert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO3Si/c1-10-19(26-27(8,9)22(5,6)7)18(16-17-14-12-11-13-15-17)23-20(24)25-21(2,3)4/h10-15,18-19H,1,16H2,2-9H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyZNRYGDTXRUFTNJ-RBUKOAKNSA-N
MW391.63 g/mol
LogP5.70
Rot. Bonds7

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

tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate (PubChem CID 10524520) has the molecular formula C22H37NO3Si and a molecular weight of 391.63 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate
PubChem CID10524520
Molecular FormulaC22H37NO3Si
Molecular Weight391.63 g/mol
Exact Mass391.25
IUPAC Nametert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO3Si/c1-10-19(26-27(8,9)22(5,6)7)18(16-17-14-12-11-13-15-17)23-20(24)25-21(2,3)4/h10-15,18-19H,1,16H2,2-9H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyZNRYGDTXRUFTNJ-RBUKOAKNSA-N
XLogP5.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.63
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate (CID 10524520) is tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate?
The InChIKey is ZNRYGDTXRUFTNJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H37NO3Si/c1-10-19(26-27(8,9)22(5,6)7)18(16-17-14-12-11-13-15-17)23-20(24)25-21(2,3)4/h10-15,18-19H,1,16H2,2-9H3,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate has a molecular weight of 391.63 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 10524520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).