tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate

C30H55NO4Si2 — CID 11376273

IUPACtert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H55NO4Si2/c1-15-19-26(35-37(13,14)30(8,9)10)25(23-33-36(11,12)29(5,6)7)31(27(32)34-28(2,3)4)22-24-20-17-16-18-21-24/h15-18,20-21,25-26H,1,19,22-23H2,2-14H3/t25-,26+/m1/s1
InChIKeyBSWMZZFUJQXCOY-FTJBHMTQSA-N
MW549.95 g/mol
LogP8.78
Rot. Bonds11

About tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate

tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate (PubChem CID 11376273) has the molecular formula C30H55NO4Si2 and a molecular weight of 549.95 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate
PubChem CID11376273
Molecular FormulaC30H55NO4Si2
Molecular Weight549.95 g/mol
Exact Mass549.37
IUPAC Nametert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H55NO4Si2/c1-15-19-26(35-37(13,14)30(8,9)10)25(23-33-36(11,12)29(5,6)7)31(27(32)34-28(2,3)4)22-24-20-17-16-18-21-24/h15-18,20-21,25-26H,1,19,22-23H2,2-14H3/t25-,26+/m1/s1
InChIKeyBSWMZZFUJQXCOY-FTJBHMTQSA-N
XLogP8.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.95
LogP ≤ 58.78
H-Bond Donors ≤ 50
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-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate (CID 11376273) is tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate is C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate?
The InChIKey is BSWMZZFUJQXCOY-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H55NO4Si2/c1-15-19-26(35-37(13,14)30(8,9)10)25(23-33-36(11,12)29(5,6)7)31(27(32)34-28(2,3)4)22-24-20-17-16-18-21-24/h15-18,20-21,25-26H,1,19,22-23H2,2-14H3/t25-,26+/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate?
tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate has a molecular weight of 549.95 g/mol, XLogP of 8.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(2R,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-en-2-yl]carbamate is sourced from PubChem (CID 11376273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).