1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid

C12H15N3O5 — CID 20787415

IUPAC1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid
SMILESCN1C(=O)C(=CN2CCCC2C(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C12H15N3O5/c1-13-9(16)7(10(17)14(2)12(13)20)6-15-5-3-4-8(15)11(18)19/h6,8H,3-5H2,1-2H3,(H,18,19)
InChIKeyCOAIMLNZJVCVSN-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.53
Rot. Bonds2

About 1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid

1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 20787415) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid
PubChem CID20787415
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid
SMILESCN1C(=O)C(=CN2CCCC2C(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C12H15N3O5/c1-13-9(16)7(10(17)14(2)12(13)20)6-15-5-3-4-8(15)11(18)19/h6,8H,3-5H2,1-2H3,(H,18,19)
InChIKeyCOAIMLNZJVCVSN-UHFFFAOYSA-N
XLogP-0.53
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid (CID 20787415) is 1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid is CN1C(=O)C(=CN2CCCC2C(=O)O)C(=O)N(C)C1=O.
What is the InChIKey of 1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is COAIMLNZJVCVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-13-9(16)7(10(17)14(2)12(13)20)6-15-5-3-4-8(15)11(18)19/h6,8H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid?
1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20787415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).