methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate

C19H21NO2 — CID 118630371

IUPACmethyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@](C)(c2ccc(-c3ccccc3)cc2)CN1
InChIInChI=1S/C19H21NO2/c1-19(12-17(20-13-19)18(21)22-2)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,20H,12-13H2,1-2H3/t17-,19+/m0/s1
InChIKeyOJBBZOFXYCHFCE-PKOBYXMFSA-N
MW295.38 g/mol
LogP3.15
Rot. Bonds3

About methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate (PubChem CID 118630371) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate
PubChem CID118630371
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Namemethyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@](C)(c2ccc(-c3ccccc3)cc2)CN1
InChIInChI=1S/C19H21NO2/c1-19(12-17(20-13-19)18(21)22-2)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,20H,12-13H2,1-2H3/t17-,19+/m0/s1
InChIKeyOJBBZOFXYCHFCE-PKOBYXMFSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate (CID 118630371) is methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@](C)(c2ccc(-c3ccccc3)cc2)CN1.
What is the InChIKey of methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is OJBBZOFXYCHFCE-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H21NO2/c1-19(12-17(20-13-19)18(21)22-2)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,20H,12-13H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 118630371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).