cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate

C27H31NO3Si — CID 134848092

IUPACcis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C(=O)n2cccc2)C[C@@H]1C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H31NO3Si/c1-26(2,3)32(22-13-7-5-8-14-22,23-15-9-6-10-16-23)20-21-19-27(21,25(30)31-4)24(29)28-17-11-12-18-28/h5-18,21H,19-20H2,1-4H3/t21-,27-/m1/s1
InChIKeyFOZCPLAMGXOVEM-JIPXPUAJSA-N
MW445.64 g/mol
LogP4.37
Rot. Bonds6

About cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate (PubChem CID 134848092) has the molecular formula C27H31NO3Si and a molecular weight of 445.64 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate
PubChem CID134848092
Molecular FormulaC27H31NO3Si
Molecular Weight445.64 g/mol
Exact Mass445.21
IUPAC Namecis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C(=O)n2cccc2)C[C@@H]1C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H31NO3Si/c1-26(2,3)32(22-13-7-5-8-14-22,23-15-9-6-10-16-23)20-21-19-27(21,25(30)31-4)24(29)28-17-11-12-18-28/h5-18,21H,19-20H2,1-4H3/t21-,27-/m1/s1
InChIKeyFOZCPLAMGXOVEM-JIPXPUAJSA-N
XLogP4.37
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate (CID 134848092) is cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate is COC(=O)[C@]1(C(=O)n2cccc2)C[C@@H]1C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is FOZCPLAMGXOVEM-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H31NO3Si/c1-26(2,3)32(22-13-7-5-8-14-22,23-15-9-6-10-16-23)20-21-19-27(21,25(30)31-4)24(29)28-17-11-12-18-28/h5-18,21H,19-20H2,1-4H3/t21-,27-/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 445.64 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 134848092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).