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

C12H15NO2 — CID 10910670

IUPACmethyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2ccccc2)N1
InChIInChI=1S/C12H15NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyPLTYXWQEMLQCPO-MNOVXSKESA-N
MW205.26 g/mol
LogP1.65
Rot. Bonds2

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

methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 10910670) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate
PubChem CID10910670
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2ccccc2)N1
InChIInChI=1S/C12H15NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyPLTYXWQEMLQCPO-MNOVXSKESA-N
XLogP1.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(Phenylmethyl)-L-proline
CID 10104399
Methyl n-acetyl-d-phenylalaninate
CID 704003
Camiverine
CID 40984
Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 4685119
(4S)-4-Phenyl-L-proline
CID 12805582
Methyl N-acetyl-DL-phenylalaninate
CID 97805
Acetylphenylalanine methyl ester
CID 704002
Methyl indoline-2-carboxylate
CID 2794655
2-Phenyl-pyrrolidine-2-carboxylic acid
CID 3157294
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(4S)-4-Benzyl-1,3-oxazolidine-2,5-dione
CID 13517184
Methyl 2-phenyl-2-(pyrrolidin-1-yl)acetate
CID 22449911

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate (CID 10910670) is methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H](c2ccccc2)N1.
What is the InChIKey of methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is PLTYXWQEMLQCPO-MNOVXSKESA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10910670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).