ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate

C13H17NO3 — CID 10776114

IUPACethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](c2ccccc2O)N1
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)11-8-7-10(14-11)9-5-3-4-6-12(9)15/h3-6,10-11,14-15H,2,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyIOWZYDFRRJDILX-MNOVXSKESA-N
MW235.28 g/mol
LogP1.75
Rot. Bonds3

About ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate

ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate (PubChem CID 10776114) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate
PubChem CID10776114
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](c2ccccc2O)N1
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)11-8-7-10(14-11)9-5-3-4-6-12(9)15/h3-6,10-11,14-15H,2,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyIOWZYDFRRJDILX-MNOVXSKESA-N
XLogP1.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,5R)-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 131868991
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 131887910
ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate
CID 20741943
ethyl (1S,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 170695108
(2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 54457263
ethyl (2S)-5-aminopyrrolidine-2-carboxylate
CID 118106276
ethyl (5R)-5-(benzoyloxymethyl)pyrrolidine-2-carboxylate;hydrochloride
CID 131746053
ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate
CID 155892300
ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 22882442
ethyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 117273935
methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate (CID 10776114) is ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CC[C@H](c2ccccc2O)N1.
What is the InChIKey of ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate?
The InChIKey is IOWZYDFRRJDILX-MNOVXSKESA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-13(16)11-8-7-10(14-11)9-5-3-4-6-12(9)15/h3-6,10-11,14-15H,2,7-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate?
ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10776114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).