methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate

C25H33NO4Si — CID 177390930

IUPACmethyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate
SMILESCOC(=O)NC(/C(=C\c1ccccc1)C(=O)CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C25H33NO4Si/c1-25(2,3)31(5,6)30-18-22(27)21(17-19-13-9-7-10-14-19)23(26-24(28)29-4)20-15-11-8-12-16-20/h7-17,23H,18H2,1-6H3,(H,26,28)/b21-17-
InChIKeyNBZXTWXKTHXQDV-FXBPSFAMSA-N
MW439.63 g/mol
LogP5.76
Rot. Bonds8

About methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate

methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate (PubChem CID 177390930) has the molecular formula C25H33NO4Si and a molecular weight of 439.63 g/mol. Its IUPAC name is methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate
PubChem CID177390930
Molecular FormulaC25H33NO4Si
Molecular Weight439.63 g/mol
Exact Mass439.22
IUPAC Namemethyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate
SMILESCOC(=O)NC(/C(=C\c1ccccc1)C(=O)CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C25H33NO4Si/c1-25(2,3)31(5,6)30-18-22(27)21(17-19-13-9-7-10-14-19)23(26-24(28)29-4)20-15-11-8-12-16-20/h7-17,23H,18H2,1-6H3,(H,26,28)/b21-17-
InChIKeyNBZXTWXKTHXQDV-FXBPSFAMSA-N
XLogP5.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 101432797
(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one
CID 135000820
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772458
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772457
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate
CID 23729831
2-[tert-butyl(dimethyl)silyl]oxy-N,N-diphenylacetamide
CID 24809397
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate?
The IUPAC name of methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate (CID 177390930) is methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate.
What is the SMILES notation for methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate?
The canonical SMILES for methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate is COC(=O)NC(/C(=C\c1ccccc1)C(=O)CO[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate?
The InChIKey is NBZXTWXKTHXQDV-FXBPSFAMSA-N. The full InChI is InChI=1S/C25H33NO4Si/c1-25(2,3)31(5,6)30-18-22(27)21(17-19-13-9-7-10-14-19)23(26-24(28)29-4)20-15-11-8-12-16-20/h7-17,23H,18H2,1-6H3,(H,26,28)/b21-17-.
What are the key properties of methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate?
methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate has a molecular weight of 439.63 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-phenylbutyl]carbamate is sourced from PubChem (CID 177390930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).