methyl (2S)-1-tritylpyrrolidine-2-carboxylate

C25H25NO2 — CID 11337721

IUPACmethyl (2S)-1-tritylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO2/c1-28-24(27)23-18-11-19-26(23)25(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22/h2-10,12-17,23H,11,18-19H2,1H3/t23-/m0/s1
InChIKeySMHHEOSHYIDWJX-QHCPKHFHSA-N
MW371.48 g/mol
LogP4.62
Rot. Bonds5

About methyl (2S)-1-tritylpyrrolidine-2-carboxylate

methyl (2S)-1-tritylpyrrolidine-2-carboxylate (PubChem CID 11337721) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl (2S)-1-tritylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-tritylpyrrolidine-2-carboxylate
PubChem CID11337721
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Namemethyl (2S)-1-tritylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO2/c1-28-24(27)23-18-11-19-26(23)25(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22/h2-10,12-17,23H,11,18-19H2,1H3/t23-/m0/s1
InChIKeySMHHEOSHYIDWJX-QHCPKHFHSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-tritylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-tritylpyrrolidine-2-carboxylate (CID 11337721) is methyl (2S)-1-tritylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-tritylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-tritylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-1-tritylpyrrolidine-2-carboxylate?
The InChIKey is SMHHEOSHYIDWJX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25NO2/c1-28-24(27)23-18-11-19-26(23)25(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22/h2-10,12-17,23H,11,18-19H2,1H3/t23-/m0/s1.
What are the key properties of methyl (2S)-1-tritylpyrrolidine-2-carboxylate?
methyl (2S)-1-tritylpyrrolidine-2-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-tritylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11337721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).