3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate

C15H19NO5 — CID 57147808

IUPAC3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate
SMILESO=C(CCc1ccccc1)OOC(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C15H19NO5/c17-11-13-7-4-10-16(13)15(19)21-20-14(18)9-8-12-5-2-1-3-6-12/h1-3,5-6,13,17H,4,7-11H2/t13-/m1/s1
InChIKeyGDWSXRMQIJWNHQ-CYBMUJFWSA-N
MW293.32 g/mol
LogP1.67
Rot. Bonds4

About 3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate

3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate (PubChem CID 57147808) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate.

Molecular Properties

Compound Name3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate
PubChem CID57147808
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate
SMILESO=C(CCc1ccccc1)OOC(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C15H19NO5/c17-11-13-7-4-10-16(13)15(19)21-20-14(18)9-8-12-5-2-1-3-6-12/h1-3,5-6,13,17H,4,7-11H2/t13-/m1/s1
InChIKeyGDWSXRMQIJWNHQ-CYBMUJFWSA-N
XLogP1.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 74581521
(2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217869
(2S)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107218083
3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409448
N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 99609425
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261236
iodo (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70822306
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
2-(hydroxymethyl)pyrrolidine-1-carboperoxoic acid
CID 23110559
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid
CID 115340776

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate?
The IUPAC name of 3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate (CID 57147808) is 3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate.
What is the SMILES notation for 3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate?
The canonical SMILES for 3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate is O=C(CCc1ccccc1)OOC(=O)N1CCC[C@@H]1CO.
What is the InChIKey of 3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate?
The InChIKey is GDWSXRMQIJWNHQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19NO5/c17-11-13-7-4-10-16(13)15(19)21-20-14(18)9-8-12-5-2-1-3-6-12/h1-3,5-6,13,17H,4,7-11H2/t13-/m1/s1.
What are the key properties of 3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate?
3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate has a molecular weight of 293.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanoyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboperoxoate is sourced from PubChem (CID 57147808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).