(2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid

C11H15NO3 — CID 15138085

IUPAC(2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid
SMILESC/C=C/C=C/C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H15NO3/c1-2-3-4-7-10(13)12-8-5-6-9(12)11(14)15/h2-4,7,9H,5-6,8H2,1H3,(H,14,15)/b3-2+,7-4+/t9-/m0/s1
InChIKeyIHYBXORHZNKQKS-NGZSRFJJSA-N
MW209.25 g/mol
LogP1.19
Rot. Bonds3

About (2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid (PubChem CID 15138085) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is (2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid
PubChem CID15138085
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name(2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid
SMILESC/C=C/C=C/C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H15NO3/c1-2-3-4-7-10(13)12-8-5-6-9(12)11(14)15/h2-4,7,9H,5-6,8H2,1H3,(H,14,15)/b3-2+,7-4+/t9-/m0/s1
InChIKeyIHYBXORHZNKQKS-NGZSRFJJSA-N
XLogP1.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methylacryloyl)-L-proline
CID 13208349
N-docosahexaenoyl proline
CID 139207939
(2R)-1-Methacryloylpyrrolidin-2-carboxylic Acid
CID 11615290
L-Proline, 1-[(2E)-1-oxo-2-butenyl]-
CID 12371321
L-Proline, 5-oxo-1-(2-propenyl)-
CID 15121777
Acryloyl-l-proline
CID 15705248
5-Oxo-1-(1-oxoallyl)-L-proline
CID 12735680
(2S)-1-(4,4,4-trifluorobut-2-enoyl)pyrrolidine-2-carboxylic acid
CID 53814053
(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid
CID 70588084
1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]pyrrolidine-2-carboxylic acid
CID 89976376
1-(4,4,4-Trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid
CID 123249043
(2S,4R)-4-fluoro-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 138491021

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid (CID 15138085) is (2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid is C/C=C/C=C/C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IHYBXORHZNKQKS-NGZSRFJJSA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-3-4-7-10(13)12-8-5-6-9(12)11(14)15/h2-4,7,9H,5-6,8H2,1H3,(H,14,15)/b3-2+,7-4+/t9-/m0/s1.
What are the key properties of (2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 209.25 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15138085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).