[2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate

C21H21NO5 — CID 145183294

IUPAC[2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CO)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3)cc2)cc1
InChIInChI=1S/C21H21NO5/c23-12-19(24)16-7-3-14(4-8-16)15-5-9-17(10-6-15)20(25)13-27-21(26)18-2-1-11-22-18/h3-10,18,22-23H,1-2,11-13H2/t18-/m0/s1
InChIKeyVXXTXBRQGYXHIQ-SFHVURJKSA-N
MW367.40 g/mol
LogP2.01
Rot. Bonds7

About [2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate

[2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 145183294) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID145183294
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CO)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3)cc2)cc1
InChIInChI=1S/C21H21NO5/c23-12-19(24)16-7-3-14(4-8-16)15-5-9-17(10-6-15)20(25)13-27-21(26)18-2-1-11-22-18/h3-10,18,22-23H,1-2,11-13H2/t18-/m0/s1
InChIKeyVXXTXBRQGYXHIQ-SFHVURJKSA-N
XLogP2.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
CID 130414833
bicyclo[2.2.0]hexa-1,3,5-triene;pyrrolidine-2-carboxylic acid
CID 70124841
[4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88734276
[4-(hydroxymethyl)phenyl]-[(2R)-pyrrolidin-2-yl]methanone
CID 57323043
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272
2-cyclopropylethyl (2R)-pyrrolidine-2-carboxylate
CID 106202472
2-cyclopropylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202565
(2-methylphenyl)methyl pyrrolidine-2-carboxylate
CID 82114190
thiophen-2-ylmethyl (2R)-pyrrolidine-2-carboxylate
CID 78923175

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate (CID 145183294) is [2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate is O=C(CO)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3)cc2)cc1.
What is the InChIKey of [2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is VXXTXBRQGYXHIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21NO5/c23-12-19(24)16-7-3-14(4-8-16)15-5-9-17(10-6-15)20(25)13-27-21(26)18-2-1-11-22-18/h3-10,18,22-23H,1-2,11-13H2/t18-/m0/s1.
What are the key properties of [2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
[2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 145183294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).