tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate

C23H37NO4Si — CID 11517348

IUPACtert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(C[C@@H]2C(O[Si](C)(C)C(C)(C)C)=CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H37NO4Si/c1-22(2,3)27-21(25)24-15-14-20(28-29(8,9)23(4,5)6)19(24)16-17-10-12-18(26-7)13-11-17/h10-14,19H,15-16H2,1-9H3/t19-/m1/s1
InChIKeyDGZODDPOBYZJRF-LJQANCHMSA-N
MW419.64 g/mol
LogP5.76
Rot. Bonds5

About tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 11517348) has the molecular formula C23H37NO4Si and a molecular weight of 419.64 g/mol. Its IUPAC name is tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID11517348
Molecular FormulaC23H37NO4Si
Molecular Weight419.64 g/mol
Exact Mass419.25
IUPAC Nametert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(C[C@@H]2C(O[Si](C)(C)C(C)(C)C)=CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H37NO4Si/c1-22(2,3)27-21(25)24-15-14-20(28-29(8,9)23(4,5)6)19(24)16-17-10-12-18(26-7)13-11-17/h10-14,19H,15-16H2,1-9H3/t19-/m1/s1
InChIKeyDGZODDPOBYZJRF-LJQANCHMSA-N
XLogP5.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.64
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 53310929
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 162782515
tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18800042
tert-butyl-[4-[(4-methoxyphenyl)methyl]phenoxy]-dimethylsilane
CID 23553287
tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 57342015
tert-butyl (2S)-2-tert-butyl-6-methoxy-2,4-dihydro-1H-pyrimidine-3-carboxylate
CID 100957176
tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate
CID 68538506
tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 69422296
tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropanoate
CID 102018179
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate (CID 11517348) is tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate is COc1ccc(C[C@@H]2C(O[Si](C)(C)C(C)(C)C)=CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is DGZODDPOBYZJRF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H37NO4Si/c1-22(2,3)27-21(25)24-15-14-20(28-29(8,9)23(4,5)6)19(24)16-17-10-12-18(26-7)13-11-17/h10-14,19H,15-16H2,1-9H3/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 419.64 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11517348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).