3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate

C19H26N2O4 — CID 12050237

IUPAC3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)16(22)17(23)21-11-5-9-15(21)18(24)25-12-6-8-14-7-4-10-20-13-14/h4,7,10,13,15H,5-6,8-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyOETFRCASQSHMLL-HNNXBMFYSA-N
MW346.43 g/mol
LogP2.16
Rot. Bonds6

About 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate

3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate (PubChem CID 12050237) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
PubChem CID12050237
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)16(22)17(23)21-11-5-9-15(21)18(24)25-12-6-8-14-7-4-10-20-13-14/h4,7,10,13,15H,5-6,8-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyOETFRCASQSHMLL-HNNXBMFYSA-N
XLogP2.16
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Gpi-1046
CID 445501
3,3-dimethyl-1-[(2S)-2-[5-(pyridin-3-yl)pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 9798888
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 3504
1-(2-Oxo-2-phenyl-acetyl)-piperidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 15380464
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-pyridin-2-yl-propyl ester
CID 44365027
1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 44365150
1-(1,1-Dimethyl-propylcarbamoyl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 9928246
1-(2-Methyl-butylcarbamoyl)-piperidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 44365238
1-Phenylmethanesulfonyl-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 9908335
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 15380465
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 44365152
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 9820942

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate (CID 12050237) is 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate is CC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is OETFRCASQSHMLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)16(22)17(23)21-11-5-9-15(21)18(24)25-12-6-8-14-7-4-10-20-13-14/h4,7,10,13,15H,5-6,8-9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate?
3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.16, 6 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-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 12050237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).