ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate

C11H17NO3 — CID 138616102

IUPACethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CCCNC1=O
InChIInChI=1S/C11H17NO3/c1-3-6-11(10(14)15-4-2)7-5-8-12-9(11)13/h3H,1,4-8H2,2H3,(H,12,13)/t11-/m1/s1
InChIKeyNOLGDKOECDDYCS-LLVKDONJSA-N
MW211.26 g/mol
LogP1.02
Rot. Bonds4

About ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate

ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate (PubChem CID 138616102) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
PubChem CID138616102
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CCCNC1=O
InChIInChI=1S/C11H17NO3/c1-3-6-11(10(14)15-4-2)7-5-8-12-9(11)13/h3H,1,4-8H2,2H3,(H,12,13)/t11-/m1/s1
InChIKeyNOLGDKOECDDYCS-LLVKDONJSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 138963660
ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate
CID 134348143
ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 11769750
(3R)-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylic acid
CID 125425353
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 12619400
ethyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-3-carboxylate
CID 170603681
ethyl (1E)-N-hydroxy-2-oxo-1-prop-2-enylcyclopentane-1-carboximidate
CID 121005906
ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate
CID 146276960
ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 71725973
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate (CID 138616102) is ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate is C=CC[C@@]1(C(=O)OCC)CCCNC1=O.
What is the InChIKey of ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate?
The InChIKey is NOLGDKOECDDYCS-LLVKDONJSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-6-11(10(14)15-4-2)7-5-8-12-9(11)13/h3H,1,4-8H2,2H3,(H,12,13)/t11-/m1/s1.
What are the key properties of ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate?
ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate is sourced from PubChem (CID 138616102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).