methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate

C13H17NO2 — CID 86592479

IUPACmethyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H](c2ccccc2)CN1
InChIInChI=1S/C13H17NO2/c1-13(12(15)16-2)8-11(9-14-13)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-,13+/m1/s1
InChIKeyBDASXOHIQYOQKN-YPMHNXCESA-N
MW219.28 g/mol
LogP1.70
Rot. Bonds2

About methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate

methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate (PubChem CID 86592479) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate
PubChem CID86592479
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H](c2ccccc2)CN1
InChIInChI=1S/C13H17NO2/c1-13(12(15)16-2)8-11(9-14-13)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-,13+/m1/s1
InChIKeyBDASXOHIQYOQKN-YPMHNXCESA-N
XLogP1.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate
CID 117270279
(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 98041254
methyl (4R)-2-[(4-bromophenyl)methyl]-4-phenylpyrrolidine-2-carboxylate
CID 71119843
methyl 4-(3-fluorophenyl)-2-methylpiperidine-2-carboxylate
CID 117258353
methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate
CID 125448955
4-(3-chlorophenyl)-2-methylpyrrolidine-2-carboxylic acid
CID 117270243
2-methyl-4-phenylpiperidine-2-carboxylic acid
CID 117258341
methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 97109270
4-(2-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylic acid
CID 117270263
methyl 2-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 117270179
methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate
CID 137333536
methyl 4-[(3-hydroxyphenyl)methyl]-2-methylpyrrolidine-2-carboxylate
CID 117270175

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate (CID 86592479) is methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@@H](c2ccccc2)CN1.
What is the InChIKey of methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate?
The InChIKey is BDASXOHIQYOQKN-YPMHNXCESA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(12(15)16-2)8-11(9-14-13)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate?
methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 86592479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).