methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate

C9H15NO3 — CID 42013947

IUPACmethyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate
SMILESCCN1CCC(=O)[C@H](C(=O)OC)C1
InChIInChI=1S/C9H15NO3/c1-3-10-5-4-8(11)7(6-10)9(12)13-2/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyLBJQXRUNQYWMST-SSDOTTSWSA-N
MW185.22 g/mol
LogP0.07
Rot. Bonds2

About methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate

methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate (PubChem CID 42013947) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate
PubChem CID42013947
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate
SMILESCCN1CCC(=O)[C@H](C(=O)OC)C1
InChIInChI=1S/C9H15NO3/c1-3-10-5-4-8(11)7(6-10)9(12)13-2/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyLBJQXRUNQYWMST-SSDOTTSWSA-N
XLogP0.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894
methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 2771296
methyl 1-butan-2-yl-4-oxopiperidine-3-carboxylate
CID 56687082
methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate
CID 56687128
methyl 1-acetyl-4-oxopiperidine-3-carboxylate
CID 14143329
methane;methyl 1-methoxy-4-oxopiperidine-3-carboxylate
CID 143618865
methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate
CID 56771997
methyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate
CID 56771989
ethyl (3R)-4-oxo-1-propylpiperidine-3-carboxylate
CID 124528364
3-O-methyl 1-O-prop-1-en-2-yl 4-oxopiperidine-1,3-dicarboxylate
CID 89026437
methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate
CID 112535917
methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate
CID 144518628

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate (CID 42013947) is methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate is CCN1CCC(=O)[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate?
The InChIKey is LBJQXRUNQYWMST-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-10-5-4-8(11)7(6-10)9(12)13-2/h7H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate?
methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 42013947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).