methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate

C15H21NO4 — CID 101014176

IUPACmethyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@](C)(CO)[C@@H](CO)[C@@H]1c1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(9-18)11(8-17)12(10-6-4-3-5-7-10)13(16-15)14(19)20-2/h3-7,11-13,16-18H,8-9H2,1-2H3/t11-,12-,13-,15-/m0/s1
InChIKeyBTSCLVBZYZZJAI-ABHRYQDASA-N
MW279.34 g/mol
LogP0.27
Rot. Bonds4

About methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate

methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate (PubChem CID 101014176) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate
PubChem CID101014176
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@](C)(CO)[C@@H](CO)[C@@H]1c1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(9-18)11(8-17)12(10-6-4-3-5-7-10)13(16-15)14(19)20-2/h3-7,11-13,16-18H,8-9H2,1-2H3/t11-,12-,13-,15-/m0/s1
InChIKeyBTSCLVBZYZZJAI-ABHRYQDASA-N
XLogP0.27
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
methyl (4S,5S)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 121224065
methyl 6-(4-fluorophenyl)-2,3-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 123406482
methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 97109270
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate
CID 75117972
methyl 4-phenylpyrazolidine-3-carboxylate
CID 73198673
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 44597701
methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 15485050

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate (CID 101014176) is methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@](C)(CO)[C@@H](CO)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is BTSCLVBZYZZJAI-ABHRYQDASA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(9-18)11(8-17)12(10-6-4-3-5-7-10)13(16-15)14(19)20-2/h3-7,11-13,16-18H,8-9H2,1-2H3/t11-,12-,13-,15-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 101014176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).