ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide

C13H18BrNO3 — CID 69351683

IUPACethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide
SMILESBr.CCOC(=O)[C@H]1NCCC1c1ccc(O)cc1
InChIInChI=1S/C13H17NO3.BrH/c1-2-17-13(16)12-11(7-8-14-12)9-3-5-10(15)6-4-9;/h3-6,11-12,14-15H,2,7-8H2,1H3;1H/t11?,12-;/m0./s1
InChIKeyJZPOLQMBXIROKY-MMFRDWCLSA-N
MW316.20 g/mol
LogP1.98
Rot. Bonds3

About ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide

ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide (PubChem CID 69351683) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide
PubChem CID69351683
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Nameethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide
SMILESBr.CCOC(=O)[C@H]1NCCC1c1ccc(O)cc1
InChIInChI=1S/C13H17NO3.BrH/c1-2-17-13(16)12-11(7-8-14-12)9-3-5-10(15)6-4-9;/h3-6,11-12,14-15H,2,7-8H2,1H3;1H/t11?,12-;/m0./s1
InChIKeyJZPOLQMBXIROKY-MMFRDWCLSA-N
XLogP1.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 141027708
ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 129462996
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
ethyl (2S,3S)-3-methylpyrrolidine-2-carboxylate
CID 45115923
ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate
CID 66975842
ethyl (3S,4S)-4-(4-methoxyphenyl)piperidine-3-carboxylate
CID 118700652
ethyl 3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360333
ethyl 3-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 78120546
ethyl 2-[2-(4-hydroxyphenyl)cyclopentyl]acetate
CID 20792284
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide?
The IUPAC name of ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide (CID 69351683) is ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide.
What is the SMILES notation for ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide?
The canonical SMILES for ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide is Br.CCOC(=O)[C@H]1NCCC1c1ccc(O)cc1.
What is the InChIKey of ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide?
The InChIKey is JZPOLQMBXIROKY-MMFRDWCLSA-N. The full InChI is InChI=1S/C13H17NO3.BrH/c1-2-17-13(16)12-11(7-8-14-12)9-3-5-10(15)6-4-9;/h3-6,11-12,14-15H,2,7-8H2,1H3;1H/t11?,12-;/m0./s1.
What are the key properties of ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide?
ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide has a molecular weight of 316.20 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide is sourced from PubChem (CID 69351683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).