ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate

C13H17NO3 — CID 154734195

IUPACethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(c2ccccc2)C1
InChIInChI=1S/C13H17NO3/c1-2-17-12(15)14-9-8-13(16,10-14)11-6-4-3-5-7-11/h3-7,16H,2,8-10H2,1H3
InChIKeySMPDXERIENIPNQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.74
Rot. Bonds2

About ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate

ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate (PubChem CID 154734195) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
PubChem CID154734195
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(c2ccccc2)C1
InChIInChI=1S/C13H17NO3/c1-2-17-12(15)14-9-8-13(16,10-14)11-6-4-3-5-7-11/h3-7,16H,2,8-10H2,1H3
InChIKeySMPDXERIENIPNQ-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 163559510
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate
CID 86101343
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
ethyl 4-hydroxy-4-(4-methylphenyl)piperidine-1-carboxylate
CID 3019411
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
ethyl 4-hydroxy-4-naphthalen-1-ylpiperidine-1-carboxylate
CID 15124802
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone
CID 95126201
methyl 3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropanoate
CID 134069306
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate (CID 154734195) is ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate is CCOC(=O)N1CCC(O)(c2ccccc2)C1.
What is the InChIKey of ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is SMPDXERIENIPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-12(15)14-9-8-13(16,10-14)11-6-4-3-5-7-11/h3-7,16H,2,8-10H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate?
ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154734195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).