methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid

C13H20N2O6 — CID 157328179

IUPACmethyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid
SMILESCOC(=O)[C@@H]1CCCC(=O)N1.O=C1CCC[C@@H](C(=O)O)N1
InChIInChI=1S/C7H11NO3.C6H9NO3/c1-11-7(10)5-3-2-4-6(9)8-5;8-5-3-1-2-4(7-5)6(9)10/h5H,2-4H2,1H3,(H,8,9);4H,1-3H2,(H,7,8)(H,9,10)/t5-;4-/m00/s1
InChIKeyBEYXEUIJLRZEQY-VDQHJUMDSA-N
MW300.31 g/mol
LogP-0.43
Rot. Bonds2

About methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid

methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid (PubChem CID 157328179) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid.

Molecular Properties

Compound Namemethyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid
PubChem CID157328179
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Namemethyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid
SMILESCOC(=O)[C@@H]1CCCC(=O)N1.O=C1CCC[C@@H](C(=O)O)N1
InChIInChI=1S/C7H11NO3.C6H9NO3/c1-11-7(10)5-3-2-4-6(9)8-5;8-5-3-1-2-4(7-5)6(9)10/h5H,2-4H2,1H3,(H,8,9);4H,1-3H2,(H,7,8)(H,9,10)/t5-;4-/m00/s1
InChIKeyBEYXEUIJLRZEQY-VDQHJUMDSA-N
XLogP-0.43
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;6-oxopiperidine-2-carboxylic acid
CID 143229288
propan-2-yl (2R)-6-oxopiperidine-2-carboxylate
CID 131042024
(2S)-5-oxo(2,3,4,5-13C4,115N)azolidine-2-carboxylic acid
CID 76973407
(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
CID 177496276
2-aminohexanedioic acid;methyl (2R)-6-oxopiperidine-2-carboxylate
CID 160976351
5-oxopyrrolidine-2-carboxylic acid;dihydrate
CID 175519070
chromium;tris((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 170846266
iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 90659612
trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate
CID 177497009
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 159600459
carbamic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 158032480
methyl 5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylate
CID 54446812

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid?
The IUPAC name of methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid (CID 157328179) is methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid.
What is the SMILES notation for methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid?
The canonical SMILES for methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid is COC(=O)[C@@H]1CCCC(=O)N1.O=C1CCC[C@@H](C(=O)O)N1.
What is the InChIKey of methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid?
The InChIKey is BEYXEUIJLRZEQY-VDQHJUMDSA-N. The full InChI is InChI=1S/C7H11NO3.C6H9NO3/c1-11-7(10)5-3-2-4-6(9)8-5;8-5-3-1-2-4(7-5)6(9)10/h5H,2-4H2,1H3,(H,8,9);4H,1-3H2,(H,7,8)(H,9,10)/t5-;4-/m00/s1.
What are the key properties of methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid?
methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of -0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid is sourced from PubChem (CID 157328179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).