3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate

C21H30N2O3 — CID 163689088

IUPAC3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
SMILESC=C(C(=O)C(C)(C)CC)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIInChI=1S/C21H30N2O3/c1-5-21(3,4)19(24)16(2)23-13-7-11-18(23)20(25)26-14-8-10-17-9-6-12-22-15-17/h6,9,12,15,18H,2,5,7-8,10-11,13-14H2,1,3-4H3/t18-/m0/s1
InChIKeyJRKDRGZLHLHEMM-SFHVURJKSA-N
MW358.48 g/mol
LogP3.54
Rot. Bonds9

About 3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate

3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate (PubChem CID 163689088) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
PubChem CID163689088
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
SMILESC=C(C(=O)C(C)(C)CC)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIInChI=1S/C21H30N2O3/c1-5-21(3,4)19(24)16(2)23-13-7-11-18(23)20(25)26-14-8-10-17-9-6-12-22-15-17/h6,9,12,15,18H,2,5,7-8,10-11,13-14H2,1,3-4H3/t18-/m0/s1
InChIKeyJRKDRGZLHLHEMM-SFHVURJKSA-N
XLogP3.54
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 142038688
3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11596623
ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 142038699
6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 158449179
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691
3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine
CID 142008714
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-thiophen-2-ylacetyl)azetidine-2-carboxylate
CID 70034862
3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate
CID 18612458
3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate
CID 142189672
O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate
CID 134138086

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate (CID 163689088) is 3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate is C=C(C(=O)C(C)(C)CC)N1CCC[C@H]1C(=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is JRKDRGZLHLHEMM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-5-21(3,4)19(24)16(2)23-13-7-11-18(23)20(25)26-14-8-10-17-9-6-12-22-15-17/h6,9,12,15,18H,2,5,7-8,10-11,13-14H2,1,3-4H3/t18-/m0/s1.
What are the key properties of 3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate?
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 163689088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).