propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate

C20H28N2O4 — CID 10133159

IUPACpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate
SMILESCCCOC(=O)[C@@H]1C(c2ccncc2)CCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C20H28N2O4/c1-5-13-26-19(25)16-15(14-7-10-21-11-8-14)9-12-22(16)18(24)17(23)20(3,4)6-2/h7-8,10-11,15-16H,5-6,9,12-13H2,1-4H3/t15?,16-/m0/s1
InChIKeyBJWOPTYVXOPFNJ-LYKKTTPLSA-N
MW360.45 g/mol
LogP2.72
Rot. Bonds7

About propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate

propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate (PubChem CID 10133159) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate
PubChem CID10133159
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namepropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate
SMILESCCCOC(=O)[C@@H]1C(c2ccncc2)CCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C20H28N2O4/c1-5-13-26-19(25)16-15(14-7-10-21-11-8-14)9-12-22(16)18(24)17(23)20(3,4)6-2/h7-8,10-11,15-16H,5-6,9,12-13H2,1-4H3/t15?,16-/m0/s1
InChIKeyBJWOPTYVXOPFNJ-LYKKTTPLSA-N
XLogP2.72
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate?
The IUPAC name of propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate (CID 10133159) is propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate?
The canonical SMILES for propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate is CCCOC(=O)[C@@H]1C(c2ccncc2)CCN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate?
The InChIKey is BJWOPTYVXOPFNJ-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-5-13-26-19(25)16-15(14-7-10-21-11-8-14)9-12-22(16)18(24)17(23)20(3,4)6-2/h7-8,10-11,15-16H,5-6,9,12-13H2,1-4H3/t15?,16-/m0/s1.
What are the key properties of propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate?
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-pyridin-4-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10133159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).