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

C14H19NO3 — CID 97109270

IUPACmethyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](CO)[C@H](c2ccccc2)N1
InChIInChI=1S/C14H19NO3/c1-14(13(17)18-2)8-11(9-16)12(15-14)10-6-4-3-5-7-10/h3-7,11-12,15-16H,8-9H2,1-2H3/t11-,12+,14+/m1/s1
InChIKeyKKSBHAPHMQGUMS-DYEKYZERSA-N
MW249.31 g/mol
LogP1.26
Rot. Bonds3

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

methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 97109270) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID97109270
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](CO)[C@H](c2ccccc2)N1
InChIInChI=1S/C14H19NO3/c1-14(13(17)18-2)8-11(9-16)12(15-14)10-6-4-3-5-7-10/h3-7,11-12,15-16H,8-9H2,1-2H3/t11-,12+,14+/m1/s1
InChIKeyKKSBHAPHMQGUMS-DYEKYZERSA-N
XLogP1.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate
CID 137333536
methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate
CID 86592479
cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate
CID 102084735
methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate
CID 137333560
methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 13480326
dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
CID 16726888
(5S,6S)-5-(hydroxymethyl)-6-phenylpiperidin-2-one
CID 168925086
methyl (3R,5R)-5-methoxy-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 121003145
dimethyl (2R,3R,4R,5S)-2-ethyl-3-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 135007567

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate (CID 97109270) is methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@H](CO)[C@H](c2ccccc2)N1.
What is the InChIKey of methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is KKSBHAPHMQGUMS-DYEKYZERSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(13(17)18-2)8-11(9-16)12(15-14)10-6-4-3-5-7-10/h3-7,11-12,15-16H,8-9H2,1-2H3/t11-,12+,14+/m1/s1.
What are the key properties of methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 97109270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).