propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C16H27NO4 — CID 86586326

IUPACpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C16H27NO4/c1-5-11-21-15(20)12-9-7-8-10-17(12)14(19)13(18)16(3,4)6-2/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyGTZVYGLYWWKLLR-LBPRGKRZSA-N
MW297.40 g/mol
LogP2.33
Rot. Bonds6

About propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 86586326) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID86586326
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Namepropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C16H27NO4/c1-5-11-21-15(20)12-9-7-8-10-17(12)14(19)13(18)16(3,4)6-2/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyGTZVYGLYWWKLLR-LBPRGKRZSA-N
XLogP2.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 1-(2-oxopropanoyl)pyrrolidine-2-carboxylate
CID 20709685
6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid
CID 70221795
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 142038688
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
1-O-(2-methoxyethyl) 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91725937
[(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 23555947
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N'-methylpyrrolidine-2-carbohydrazide
CID 142038755
propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
CID 91979210
benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
CID 141253889

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 86586326) is propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is GTZVYGLYWWKLLR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-11-21-15(20)12-9-7-8-10-17(12)14(19)13(18)16(3,4)6-2/h12H,5-11H2,1-4H3/t12-/m0/s1.
What are the key properties of propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 86586326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).