3,3-dimethyl-5-oxopiperazine-2-carboxylic acid

C7H12N2O3 — CID 154319520

IUPAC3,3-dimethyl-5-oxopiperazine-2-carboxylic acid
SMILESCC1(C)NC(=O)CNC1C(=O)O
InChIInChI=1S/C7H12N2O3/c1-7(2)5(6(11)12)8-3-4(10)9-7/h5,8H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyNYIRYIRUUUGKTE-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.06
Rot. Bonds1

About 3,3-dimethyl-5-oxopiperazine-2-carboxylic acid

3,3-dimethyl-5-oxopiperazine-2-carboxylic acid (PubChem CID 154319520) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxopiperazine-2-carboxylic acid
PubChem CID154319520
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name3,3-dimethyl-5-oxopiperazine-2-carboxylic acid
SMILESCC1(C)NC(=O)CNC1C(=O)O
InChIInChI=1S/C7H12N2O3/c1-7(2)5(6(11)12)8-3-4(10)9-7/h5,8H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyNYIRYIRUUUGKTE-UHFFFAOYSA-N
XLogP-1.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 96735625
2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid
CID 154132835
(3S)-2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid
CID 14039527
3-butan-2-yl-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105359974
3-(cyclobutylmethyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105359808
3,3-dimethyl-5-methylidenepyrrolidine-2-carboxylic acid
CID 54194765
7,7-dimethyl-3-oxo-8-oxa-2-azaspiro[4.5]decane-1-carboxylic acid
CID 105359842
7,9-dimethyl-3-oxo-2-azaspiro[4.5]decane-1-carboxylic acid
CID 105359830
(2S)-3,3-dimethylpyrrolidine-2-carboxylic acid;hydrobromide
CID 139998983
3-methyl-5-oxo-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid
CID 130577831
4-(aminomethyl)-5,5-dimethylpyrrolidin-2-one
CID 138039752
(2S)-3,3-dimethylpiperidine-2-carboxylic acid
CID 93492996

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 3,3-dimethyl-5-oxopiperazine-2-carboxylic acid (CID 154319520) is 3,3-dimethyl-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-5-oxopiperazine-2-carboxylic acid is CC1(C)NC(=O)CNC1C(=O)O.
What is the InChIKey of 3,3-dimethyl-5-oxopiperazine-2-carboxylic acid?
The InChIKey is NYIRYIRUUUGKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-7(2)5(6(11)12)8-3-4(10)9-7/h5,8H,3H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3,3-dimethyl-5-oxopiperazine-2-carboxylic acid?
3,3-dimethyl-5-oxopiperazine-2-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of -1.06, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 154319520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).