4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate

C18H24N2O3 — CID 142189719

IUPAC4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate
SMILESC=C(C=O)N1CCCCC1C(=O)OC(C)CCc1cccnc1
InChIInChI=1S/C18H24N2O3/c1-14(13-21)20-11-4-3-7-17(20)18(22)23-15(2)8-9-16-6-5-10-19-12-16/h5-6,10,12-13,15,17H,1,3-4,7-9,11H2,2H3
InChIKeyHZHMYTWBUSOWDD-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.51
Rot. Bonds7

About 4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate

4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate (PubChem CID 142189719) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate.

Molecular Properties

Compound Name4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate
PubChem CID142189719
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate
SMILESC=C(C=O)N1CCCCC1C(=O)OC(C)CCc1cccnc1
InChIInChI=1S/C18H24N2O3/c1-14(13-21)20-11-4-3-7-17(20)18(22)23-15(2)8-9-16-6-5-10-19-12-16/h5-6,10,12-13,15,17H,1,3-4,7-9,11H2,2H3
InChIKeyHZHMYTWBUSOWDD-UHFFFAOYSA-N
XLogP2.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028
tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
CID 91569312
1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carbaldehyde;ethane;5-pyridin-3-ylpentyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;3-pyridin-3-ylpropyl 1-(2-methylhexanoyl)piperidine-2-carboxylate
CID 144759630
1-pyridin-3-ylethyl 1-methylpiperidine-2-carboxylate
CID 75468083
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-2-yl]acetic acid
CID 61009259
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088
[(E,4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-9-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 59107692
[(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 91151830
[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
CID 169192420
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
methyl (2R)-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 97192692

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate?
The IUPAC name of 4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate (CID 142189719) is 4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate.
What is the SMILES notation for 4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate?
The canonical SMILES for 4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate is C=C(C=O)N1CCCCC1C(=O)OC(C)CCc1cccnc1.
What is the InChIKey of 4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate?
The InChIKey is HZHMYTWBUSOWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-14(13-21)20-11-4-3-7-17(20)18(22)23-15(2)8-9-16-6-5-10-19-12-16/h5-6,10,12-13,15,17H,1,3-4,7-9,11H2,2H3.
What are the key properties of 4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate?
4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate is sourced from PubChem (CID 142189719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).