tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate

C13H23NO3 — CID 175746898

IUPACtert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate
SMILESCCN1CCCC[C@H]1C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-5-14-9-7-6-8-10(14)11(15)12(16)17-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyOQTPEFDTMJWQSU-JTQLQIEISA-N
MW241.33 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate

tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate (PubChem CID 175746898) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate
PubChem CID175746898
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate
SMILESCCN1CCCC[C@H]1C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-5-14-9-7-6-8-10(14)11(15)12(16)17-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyOQTPEFDTMJWQSU-JTQLQIEISA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-cyclooctyl-2-oxoacetate
CID 141407895
tert-butyl N-[3-(1-ethylpiperidin-2-yl)propyl]carbamate
CID 83982209
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
tert-butyl (1-ethylpyrrolidin-2-yl) carbonate
CID 54008196
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
CID 66737893
CID 66737893
tert-butyl 2-oxo-2-[(2S)-1-(piperidin-4-ylmethylamino)pyrrolidin-2-yl]acetate
CID 70842952
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
tert-butyl (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
CID 162684972
CID 162684972
tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
CID 115537600

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate?
The IUPAC name of tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate (CID 175746898) is tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate?
The canonical SMILES for tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate is CCN1CCCC[C@H]1C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate?
The InChIKey is OQTPEFDTMJWQSU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-14-9-7-6-8-10(14)11(15)12(16)17-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate?
tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate has a molecular weight of 241.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate is sourced from PubChem (CID 175746898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).