benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate

C18H29NO3Si — CID 11624180

IUPACbenzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H29NO3Si/c1-7-16(14-22-23(5,6)18(2,3)4)19-17(20)21-13-15-11-9-8-10-12-15/h7-12,16H,1,13-14H2,2-6H3,(H,19,20)/t16-/m0/s1
InChIKeyXPAZPXVXZIEUAP-INIZCTEOSA-N
MW335.52 g/mol
LogP4.49
Rot. Bonds7

About benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate

benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate (PubChem CID 11624180) has the molecular formula C18H29NO3Si and a molecular weight of 335.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate
PubChem CID11624180
Molecular FormulaC18H29NO3Si
Molecular Weight335.52 g/mol
Exact Mass335.19
IUPAC Namebenzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H29NO3Si/c1-7-16(14-22-23(5,6)18(2,3)4)19-17(20)21-13-15-11-9-8-10-12-15/h7-12,16H,1,13-14H2,2-6H3,(H,19,20)/t16-/m0/s1
InChIKeyXPAZPXVXZIEUAP-INIZCTEOSA-N
XLogP4.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 54.49
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 benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate (CID 11624180) is benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate is C=C[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate?
The InChIKey is XPAZPXVXZIEUAP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29NO3Si/c1-7-16(14-22-23(5,6)18(2,3)4)19-17(20)21-13-15-11-9-8-10-12-15/h7-12,16H,1,13-14H2,2-6H3,(H,19,20)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate?
benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate has a molecular weight of 335.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]carbamate is sourced from PubChem (CID 11624180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).