3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione

C21H28N2O3 — CID 11810430

IUPAC3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione
SMILESC=C(CCC(=O)[C@@H]1CCCN1C(=O)C(=O)C(C)(C)CC)c1cccnc1
InChIInChI=1S/C21H28N2O3/c1-5-21(3,4)19(25)20(26)23-13-7-9-17(23)18(24)11-10-15(2)16-8-6-12-22-14-16/h6,8,12,14,17H,2,5,7,9-11,13H2,1,3-4H3/t17-/m0/s1
InChIKeyMMDKMNWLJPVHKE-KRWDZBQOSA-N
MW356.47 g/mol
LogP3.44
Rot. Bonds8

About 3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione

3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione (PubChem CID 11810430) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione
PubChem CID11810430
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione
SMILESC=C(CCC(=O)[C@@H]1CCCN1C(=O)C(=O)C(C)(C)CC)c1cccnc1
InChIInChI=1S/C21H28N2O3/c1-5-21(3,4)19(25)20(26)23-13-7-9-17(23)18(24)11-10-15(2)16-8-6-12-22-14-16/h6,8,12,14,17H,2,5,7,9-11,13H2,1,3-4H3/t17-/m0/s1
InChIKeyMMDKMNWLJPVHKE-KRWDZBQOSA-N
XLogP3.44
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione with MolForge

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Related Compounds

carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
CID 110145133
3,3-dimethyl-1-[2-[4-(pyridin-3-yloxymethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione
CID 23532268
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
2-pyridin-3-ylpent-1-en-3-one
CID 155931297
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione
CID 23532266

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione (CID 11810430) is 3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione is C=C(CCC(=O)[C@@H]1CCCN1C(=O)C(=O)C(C)(C)CC)c1cccnc1.
What is the InChIKey of 3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione?
The InChIKey is MMDKMNWLJPVHKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-21(3,4)19(25)20(26)23-13-7-9-17(23)18(24)11-10-15(2)16-8-6-12-22-14-16/h6,8,12,14,17H,2,5,7,9-11,13H2,1,3-4H3/t17-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione has a molecular weight of 356.47 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 11810430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).