tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate

C29H39NO5Si — CID 57160145

IUPACtert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(c2ccc(OCc3ccccc3)cc2)=CC1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H39NO5Si/c1-28(2,3)35-27(32)30-23(20-34-36(7,8)29(4,5)6)18-25(26(30)31)22-14-16-24(17-15-22)33-19-21-12-10-9-11-13-21/h9-18,23H,19-20H2,1-8H3
InChIKeyXGELAKSKLWAKSN-UHFFFAOYSA-N
MW509.72 g/mol
LogP6.82
Rot. Bonds7

About tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate (PubChem CID 57160145) has the molecular formula C29H39NO5Si and a molecular weight of 509.72 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate
PubChem CID57160145
Molecular FormulaC29H39NO5Si
Molecular Weight509.72 g/mol
Exact Mass509.26
IUPAC Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(c2ccc(OCc3ccccc3)cc2)=CC1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H39NO5Si/c1-28(2,3)35-27(32)30-23(20-34-36(7,8)29(4,5)6)18-25(26(30)31)22-14-16-24(17-15-22)33-19-21-12-10-9-11-13-21/h9-18,23H,19-20H2,1-8H3
InChIKeyXGELAKSKLWAKSN-UHFFFAOYSA-N
XLogP6.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidine-1-carboxylate
CID 10839455
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 10947872
tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]-5-oxopyrrolidine-1-carboxylate
CID 78320940
tert-butyl-dimethyl-(4-phenylmethoxyphenoxy)silane
CID 532661
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 101218621
1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate
CID 54735971
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909
tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-4-oxoazetidine-1-carboxylate
CID 11421732
tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate
CID 137393717

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate (CID 57160145) is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(c2ccc(OCc3ccccc3)cc2)=CC1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate?
The InChIKey is XGELAKSKLWAKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO5Si/c1-28(2,3)35-27(32)30-23(20-34-36(7,8)29(4,5)6)18-25(26(30)31)22-14-16-24(17-15-22)33-19-21-12-10-9-11-13-21/h9-18,23H,19-20H2,1-8H3.
What are the key properties of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate?
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate has a molecular weight of 509.72 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 57160145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).