[1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate

C15H21NO4 — CID 70057887

IUPAC[1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC1CCCCN1C(C)c1ccco1
InChIInChI=1S/C15H21NO4/c1-11(17)10-15(18)20-14-7-3-4-8-16(14)12(2)13-6-5-9-19-13/h5-6,9,12,14H,3-4,7-8,10H2,1-2H3
InChIKeyLSYOUJSWMVZSCZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.67
Rot. Bonds5

About [1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate

[1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate (PubChem CID 70057887) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate
PubChem CID70057887
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC1CCCCN1C(C)c1ccco1
InChIInChI=1S/C15H21NO4/c1-11(17)10-15(18)20-14-7-3-4-8-16(14)12(2)13-6-5-9-19-13/h5-6,9,12,14H,3-4,7-8,10H2,1-2H3
InChIKeyLSYOUJSWMVZSCZ-UHFFFAOYSA-N
XLogP2.67
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[1-[1-(furan-2-yl)ethyl]piperidin-2-yl]-N-methylmethanamine
CID 63249658
(2S)-1-[1-(furan-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838455
[(2S)-1-[(1R)-1-(furan-2-yl)ethyl]pyrrolidin-2-yl]methanamine
CID 129427489
2-(cyclopentylamino)-N-[1-(furan-2-yl)ethyl]acetamide
CID 60686918
[1-[1-(furan-2-yl)ethyl]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 61175906
2-[[(1S)-1-(furan-2-yl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81400744
(2S)-N-cyclopentyl-2-[[(1S)-1-(furan-2-yl)ethyl]amino]propanamide
CID 93035997
1-[4-[1-(furan-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone
CID 43747621
tert-butyl (2S)-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]piperidine-1-carboxylate
CID 97175699
2-[1-[1-(furan-2-yl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65065324
tert-butyl N-[(3R)-1-[(1S)-1-(furan-2-yl)ethyl]piperidin-3-yl]carbamate
CID 129460914
1-[1-(furan-2-yl)propan-2-yl]azepane-2-carboxylic acid
CID 65069664

Frequently Asked Questions

What is the IUPAC name of [1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate?
The IUPAC name of [1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate (CID 70057887) is [1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate.
What is the SMILES notation for [1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate?
The canonical SMILES for [1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate is CC(=O)CC(=O)OC1CCCCN1C(C)c1ccco1.
What is the InChIKey of [1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate?
The InChIKey is LSYOUJSWMVZSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(17)10-15(18)20-14-7-3-4-8-16(14)12(2)13-6-5-9-19-13/h5-6,9,12,14H,3-4,7-8,10H2,1-2H3.
What are the key properties of [1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate?
[1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate has a molecular weight of 279.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(furan-2-yl)ethyl]piperidin-2-yl] 3-oxobutanoate is sourced from PubChem (CID 70057887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).