(2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal

C13H17NO2 — CID 173336992

IUPAC(2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal
SMILESO=C[C@@H](Cc1ccccc1)[N+]1([O-])CCCC1
InChIInChI=1S/C13H17NO2/c15-11-13(14(16)8-4-5-9-14)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2/t13-/m1/s1
InChIKeyXQOLDPQRCJISLR-CYBMUJFWSA-N
MW219.28 g/mol
LogP1.90
Rot. Bonds4

About (2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal

(2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal (PubChem CID 173336992) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal.

Molecular Properties

Compound Name(2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal
PubChem CID173336992
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal
SMILESO=C[C@@H](Cc1ccccc1)[N+]1([O-])CCCC1
InChIInChI=1S/C13H17NO2/c15-11-13(14(16)8-4-5-9-14)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2/t13-/m1/s1
InChIKeyXQOLDPQRCJISLR-CYBMUJFWSA-N
XLogP1.90
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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2-bromo-3-phenylpropanal;ethane
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(2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal
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2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
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2-(dimethylamino)-3-phenylpropanal
CID 19361863
(2S)-2-(methylamino)-3-phenylpropanal
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(2R)-2-benzyl-3-oxopropanenitrile
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal?
The IUPAC name of (2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal (CID 173336992) is (2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal.
What is the SMILES notation for (2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal?
The canonical SMILES for (2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal is O=C[C@@H](Cc1ccccc1)[N+]1([O-])CCCC1.
What is the InChIKey of (2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal?
The InChIKey is XQOLDPQRCJISLR-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17NO2/c15-11-13(14(16)8-4-5-9-14)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2/t13-/m1/s1.
What are the key properties of (2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal?
(2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal has a molecular weight of 219.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-oxidopyrrolidin-1-ium-1-yl)-3-phenylpropanal is sourced from PubChem (CID 173336992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).