(4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate

C11H11NO4 — CID 3047843

IUPAC(4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate
SMILESO=C1CC[C@@H](C(=O)Oc2ccc(O)cc2)N1
InChIInChI=1S/C11H11NO4/c13-7-1-3-8(4-2-7)16-11(15)9-5-6-10(14)12-9/h1-4,9,13H,5-6H2,(H,12,14)/t9-/m0/s1
InChIKeySDJPNDMWNUPUFI-VIFPVBQESA-N
MW221.21 g/mol
LogP0.58
Rot. Bonds2

About (4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate

(4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 3047843) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID3047843
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate
SMILESO=C1CC[C@@H](C(=O)Oc2ccc(O)cc2)N1
InChIInChI=1S/C11H11NO4/c13-7-1-3-8(4-2-7)16-11(15)9-5-6-10(14)12-9/h1-4,9,13H,5-6H2,(H,12,14)/t9-/m0/s1
InChIKeySDJPNDMWNUPUFI-VIFPVBQESA-N
XLogP0.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-phenoxypyrrolidine-2-carboxylic Acid
CID 11160066
(2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid
CID 54584746
(4-chlorophenyl) (2S)-5-oxopyrrolidine-2-carboxylate
CID 141730085
phenyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 145985667
(2-methylphenyl) (2S)-5-oxopyrrolidine-2-carboxylate
CID 145983374
N-[2-(4-butoxyphenoxy)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 5305510
Phenoxyethyl PCA
CID 72941918
(2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid hydrochloride
CID 137935700
phenyl (2S)-pyrrolidine-2-carboxylate
CID 15598567
4-Phenoxy-proline
CID 54289839
(2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid
CID 91417465
(2-Fluorophenyl) pyrrolidine-2-carboxylate
CID 82113158

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate (CID 3047843) is (4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate is O=C1CC[C@@H](C(=O)Oc2ccc(O)cc2)N1.
What is the InChIKey of (4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is SDJPNDMWNUPUFI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11NO4/c13-7-1-3-8(4-2-7)16-11(15)9-5-6-10(14)12-9/h1-4,9,13H,5-6H2,(H,12,14)/t9-/m0/s1.
What are the key properties of (4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate?
(4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 221.21 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3047843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).