dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate

C20H21NO5 — CID 56850487

IUPACdimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)N(O)[C@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H21NO5/c1-25-19(22)16-12-17(20(23)26-2)21(24)18(16)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16-18,24H,12H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyBCUCDHVBOPSZAK-BZSNNMDCSA-N
MW355.39 g/mol
LogP2.82
Rot. Bonds4

About dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate

dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 56850487) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate
PubChem CID56850487
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namedimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)N(O)[C@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H21NO5/c1-25-19(22)16-12-17(20(23)26-2)21(24)18(16)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16-18,24H,12H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyBCUCDHVBOPSZAK-BZSNNMDCSA-N
XLogP2.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2R,4R,5R)-1-hydroxy-5-phenylpyrrolidine-2,4-dicarboxylate
CID 102334992
dimethyl (2S,4R,5R)-1-hydroxy-5-methylpyrrolidine-2,4-dicarboxylate
CID 102334991
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+)
CID 135857407
methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate
CID 97103863
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 823007
ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate
CID 91342907
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate (CID 56850487) is dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)N(O)[C@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is BCUCDHVBOPSZAK-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H21NO5/c1-25-19(22)16-12-17(20(23)26-2)21(24)18(16)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16-18,24H,12H2,1-2H3/t16-,17-,18-/m0/s1.
What are the key properties of dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate?
dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 56850487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).