3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid

C13H21NO5 — CID 68510685

IUPAC3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid
SMILESCCC1C(=O)CCN(C(=O)OC(C)(C)C)C1C(=O)O
InChIInChI=1S/C13H21NO5/c1-5-8-9(15)6-7-14(10(8)11(16)17)12(18)19-13(2,3)4/h8,10H,5-7H2,1-4H3,(H,16,17)
InChIKeyWKKAGNUTBGVNKN-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.68
Rot. Bonds2

About 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid

3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid (PubChem CID 68510685) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid
PubChem CID68510685
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid
SMILESCCC1C(=O)CCN(C(=O)OC(C)(C)C)C1C(=O)O
InChIInChI=1S/C13H21NO5/c1-5-8-9(15)6-7-14(10(8)11(16)17)12(18)19-13(2,3)4/h8,10H,5-7H2,1-4H3,(H,16,17)
InChIKeyWKKAGNUTBGVNKN-UHFFFAOYSA-N
XLogP1.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidin-2-yl]acetic acid
CID 82386519
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 54594756
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl 2-(2-hydroxypropyl)-3-oxopyrrolidine-1-carboxylate
CID 83488081
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid (CID 68510685) is 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid is CCC1C(=O)CCN(C(=O)OC(C)(C)C)C1C(=O)O.
What is the InChIKey of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid?
The InChIKey is WKKAGNUTBGVNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-8-9(15)6-7-14(10(8)11(16)17)12(18)19-13(2,3)4/h8,10H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid?
3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid is sourced from PubChem (CID 68510685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).