ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate

C13H17NO3 — CID 129462996

IUPACethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNC[C@H]1c1ccc(O)cc1
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)12-8-14-7-11(12)9-3-5-10(15)6-4-9/h3-6,11-12,14-15H,2,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyFLAIGAZHHHCSDP-NWDGAFQWSA-N
MW235.28 g/mol
LogP1.26
Rot. Bonds3

About ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate

ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 129462996) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
PubChem CID129462996
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNC[C@H]1c1ccc(O)cc1
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)12-8-14-7-11(12)9-3-5-10(15)6-4-9/h3-6,11-12,14-15H,2,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyFLAIGAZHHHCSDP-NWDGAFQWSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 119056927
ethyl 4-(1-methylpyrrol-3-yl)pyrrolidine-3-carboxylate
CID 165344473
(3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762183
(3R,4S)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972006
ethyl 4-pyridin-2-ylpyrrolidine-3-carboxylate
CID 23000180
ethyl (3S,4S)-4-(4-methoxyphenyl)piperidine-3-carboxylate
CID 118700652
methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate
CID 129369498
ethyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate
CID 134162600
benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 135307059
ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide
CID 69351683
ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 94411103
3-O-ethyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137561

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate (CID 129462996) is ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CNC[C@H]1c1ccc(O)cc1.
What is the InChIKey of ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is FLAIGAZHHHCSDP-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-13(16)12-8-14-7-11(12)9-3-5-10(15)6-4-9/h3-6,11-12,14-15H,2,7-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 235.28 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 ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 129462996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).