(2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal

C14H15NO3 — CID 173472784

IUPAC(2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal
SMILESO=C[C@H](Cc1ccccc1)N1C(=O)CCCC1=O
InChIInChI=1S/C14H15NO3/c16-10-12(9-11-5-2-1-3-6-11)15-13(17)7-4-8-14(15)18/h1-3,5-6,10,12H,4,7-9H2/t12-/m0/s1
InChIKeyDJCIFIKBUCQUID-LBPRGKRZSA-N
MW245.28 g/mol
LogP1.34
Rot. Bonds4

About (2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal

(2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal (PubChem CID 173472784) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal.

Molecular Properties

Compound Name(2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal
PubChem CID173472784
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal
SMILESO=C[C@H](Cc1ccccc1)N1C(=O)CCCC1=O
InChIInChI=1S/C14H15NO3/c16-10-12(9-11-5-2-1-3-6-11)15-13(17)7-4-8-14(15)18/h1-3,5-6,10,12H,4,7-9H2/t12-/m0/s1
InChIKeyDJCIFIKBUCQUID-LBPRGKRZSA-N
XLogP1.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal?
The IUPAC name of (2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal (CID 173472784) is (2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal.
What is the SMILES notation for (2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal?
The canonical SMILES for (2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal is O=C[C@H](Cc1ccccc1)N1C(=O)CCCC1=O.
What is the InChIKey of (2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal?
The InChIKey is DJCIFIKBUCQUID-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15NO3/c16-10-12(9-11-5-2-1-3-6-11)15-13(17)7-4-8-14(15)18/h1-3,5-6,10,12H,4,7-9H2/t12-/m0/s1.
What are the key properties of (2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal?
(2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal has a molecular weight of 245.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal is sourced from PubChem (CID 173472784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).