ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate

C12H19NO4 — CID 138616019

IUPACethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCC=O)CCCN(C)C1=O
InChIInChI=1S/C12H19NO4/c1-3-17-11(16)12(7-5-9-14)6-4-8-13(2)10(12)15/h9H,3-8H2,1-2H3/t12-/m0/s1
InChIKeyQJNJZLNSGXFYDC-LBPRGKRZSA-N
MW241.29 g/mol
LogP0.77
Rot. Bonds5

About ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate

ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate (PubChem CID 138616019) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate
PubChem CID138616019
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCC=O)CCCN(C)C1=O
InChIInChI=1S/C12H19NO4/c1-3-17-11(16)12(7-5-9-14)6-4-8-13(2)10(12)15/h9H,3-8H2,1-2H3/t12-/m0/s1
InChIKeyQJNJZLNSGXFYDC-LBPRGKRZSA-N
XLogP0.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate (CID 138616019) is ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(CCC=O)CCCN(C)C1=O.
What is the InChIKey of ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate?
The InChIKey is QJNJZLNSGXFYDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-17-11(16)12(7-5-9-14)6-4-8-13(2)10(12)15/h9H,3-8H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate?
ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate is sourced from PubChem (CID 138616019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).