ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate

C9H15NO3 — CID 125042037

IUPACethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N[C@H]1C
InChIInChI=1S/C9H15NO3/c1-3-13-9(12)7-4-5-8(11)10-6(7)2/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyPNRXXRIFXZEWAZ-NKWVEPMBSA-N
MW185.22 g/mol
LogP0.46
Rot. Bonds2

About ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate

ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate (PubChem CID 125042037) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate
PubChem CID125042037
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N[C@H]1C
InChIInChI=1S/C9H15NO3/c1-3-13-9(12)7-4-5-8(11)10-6(7)2/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyPNRXXRIFXZEWAZ-NKWVEPMBSA-N
XLogP0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
diethyl 5-oxopyrrolidine-2,3-dicarboxylate
CID 45272996
ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate
CID 155921196
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 159600459
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate
CID 124705892
diethyl (3R,4R)-6-oxopiperidine-3,4-dicarboxylate
CID 14201946
diethyl (3S,4S)-6-oxopiperidine-3,4-dicarboxylate
CID 101129718
ethyl (2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 163993151
ethyl (1R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 166968043
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate (CID 125042037) is ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCC(=O)N[C@H]1C.
What is the InChIKey of ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate?
The InChIKey is PNRXXRIFXZEWAZ-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-13-9(12)7-4-5-8(11)10-6(7)2/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7+/m0/s1.
What are the key properties of ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate?
ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 125042037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).