tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate

C21H33NO2Si — CID 11175816

IUPACtert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CC(C[Si](C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C21H33NO2Si/c1-16-19(20(23)24-21(2,3)4)13-18(15-25(5,6)7)22(16)14-17-11-9-8-10-12-17/h8-12,18H,13-15H2,1-7H3
InChIKeyPRIMFPXPPPZHHT-UHFFFAOYSA-N
MW359.59 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate

tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate (PubChem CID 11175816) has the molecular formula C21H33NO2Si and a molecular weight of 359.59 g/mol. Its IUPAC name is tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate
PubChem CID11175816
Molecular FormulaC21H33NO2Si
Molecular Weight359.59 g/mol
Exact Mass359.23
IUPAC Nametert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CC(C[Si](C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C21H33NO2Si/c1-16-19(20(23)24-21(2,3)4)13-18(15-25(5,6)7)22(16)14-17-11-9-8-10-12-17/h8-12,18H,13-15H2,1-7H3
InChIKeyPRIMFPXPPPZHHT-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate (CID 11175816) is tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate is CC1=C(C(=O)OC(C)(C)C)CC(C[Si](C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate?
The InChIKey is PRIMFPXPPPZHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2Si/c1-16-19(20(23)24-21(2,3)4)13-18(15-25(5,6)7)22(16)14-17-11-9-8-10-12-17/h8-12,18H,13-15H2,1-7H3.
What are the key properties of tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate?
tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate has a molecular weight of 359.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate is sourced from PubChem (CID 11175816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).