methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate

C19H29NO3Si — CID 11382445

IUPACmethyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate
SMILESC=C(/C=C/N(Cc1ccccc1)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H29NO3Si/c1-16(23-24(6,7)19(2,3)4)13-14-20(18(21)22-5)15-17-11-9-8-10-12-17/h8-14H,1,15H2,2-7H3/b14-13+
InChIKeyNJMLUBKTJMLIHT-BUHFOSPRSA-N
MW347.53 g/mol
LogP5.30
Rot. Bonds6

About methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate

methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate (PubChem CID 11382445) has the molecular formula C19H29NO3Si and a molecular weight of 347.53 g/mol. Its IUPAC name is methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate.

Molecular Properties

Compound Namemethyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate
PubChem CID11382445
Molecular FormulaC19H29NO3Si
Molecular Weight347.53 g/mol
Exact Mass347.19
IUPAC Namemethyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate
SMILESC=C(/C=C/N(Cc1ccccc1)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H29NO3Si/c1-16(23-24(6,7)19(2,3)4)13-14-20(18(21)22-5)15-17-11-9-8-10-12-17/h8-14H,1,15H2,2-7H3/b14-13+
InChIKeyNJMLUBKTJMLIHT-BUHFOSPRSA-N
XLogP5.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate?
The IUPAC name of methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate (CID 11382445) is methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate.
What is the SMILES notation for methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate?
The canonical SMILES for methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate is C=C(/C=C/N(Cc1ccccc1)C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate?
The InChIKey is NJMLUBKTJMLIHT-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H29NO3Si/c1-16(23-24(6,7)19(2,3)4)13-14-20(18(21)22-5)15-17-11-9-8-10-12-17/h8-14H,1,15H2,2-7H3/b14-13+.
What are the key properties of methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate?
methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate has a molecular weight of 347.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]carbamate is sourced from PubChem (CID 11382445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).