3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C12H16N2O7 — CID 56596978

IUPAC3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(C(=O)O)C(=O)CNC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C12H16N2O7/c1-14(12(19)20)7(15)4-13-10(16)8-5-2-3-6(21-5)9(8)11(17)18/h5-6,8-9H,2-4H2,1H3,(H,13,16)(H,17,18)(H,19,20)
InChIKeyJEJBCUMLDASRMB-UHFFFAOYSA-N
MW300.27 g/mol
LogP-0.88
Rot. Bonds4

About 3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 56596978) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID56596978
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(C(=O)O)C(=O)CNC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C12H16N2O7/c1-14(12(19)20)7(15)4-13-10(16)8-5-2-3-6(21-5)9(8)11(17)18/h5-6,8-9H,2-4H2,1H3,(H,13,16)(H,17,18)(H,19,20)
InChIKeyJEJBCUMLDASRMB-UHFFFAOYSA-N
XLogP-0.88
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 56596978) is 3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CN(C(=O)O)C(=O)CNC(=O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JEJBCUMLDASRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-14(12(19)20)7(15)4-13-10(16)8-5-2-3-6(21-5)9(8)11(17)18/h5-6,8-9H,2-4H2,1H3,(H,13,16)(H,17,18)(H,19,20).
What are the key properties of 3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 300.27 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 56596978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).