1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid

C12H17N3O4 — CID 107438360

IUPAC1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)N2CC3CCC2C3)C(C(=O)O)CN1
InChIInChI=1S/C12H17N3O4/c16-10-6-15(9(4-13-10)11(17)18)12(19)14-5-7-1-2-8(14)3-7/h7-9H,1-6H2,(H,13,16)(H,17,18)
InChIKeyKVVZGGOOGKBIDP-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.52
Rot. Bonds1

About 1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid

1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107438360) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107438360
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)N2CC3CCC2C3)C(C(=O)O)CN1
InChIInChI=1S/C12H17N3O4/c16-10-6-15(9(4-13-10)11(17)18)12(19)14-5-7-1-2-8(14)3-7/h7-9H,1-6H2,(H,13,16)(H,17,18)
InChIKeyKVVZGGOOGKBIDP-UHFFFAOYSA-N
XLogP-0.52
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 54981229
1-(cyclopropanecarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432929
1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114425408
1-(4-methylpiperazine-1-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107437216
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid
CID 107438597
5-oxo-1-(5-oxo-1,4-diazepane-1-carbonyl)piperazine-2-carboxylic acid
CID 107438696
1-(1-methylpyrrolidine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432800
1-(4-ethoxypiperidine-1-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107438116
1-benzoyl-5-oxopiperazine-2-carboxylic acid
CID 107432787
1-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437605
1-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438943
5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid
CID 107432944

Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid (CID 107438360) is 1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid is O=C1CN(C(=O)N2CC3CCC2C3)C(C(=O)O)CN1.
What is the InChIKey of 1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is KVVZGGOOGKBIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c16-10-6-15(9(4-13-10)11(17)18)12(19)14-5-7-1-2-8(14)3-7/h7-9H,1-6H2,(H,13,16)(H,17,18).
What are the key properties of 1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid?
1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of -0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107438360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).