5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid

C18H20N2O6 — CID 168537556

IUPAC5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(N3CCCC3)c(C(=O)O)c2)C(=O)O1
InChIInChI=1S/C18H20N2O6/c1-18(2)25-16(23)13(17(24)26-18)10-19-11-5-6-14(12(9-11)15(21)22)20-7-3-4-8-20/h5-6,9-10,19H,3-4,7-8H2,1-2H3,(H,21,22)
InChIKeyOTQWCBUEDXCYFP-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.12
Rot. Bonds4

About 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid

5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 168537556) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid
PubChem CID168537556
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(N3CCCC3)c(C(=O)O)c2)C(=O)O1
InChIInChI=1S/C18H20N2O6/c1-18(2)25-16(23)13(17(24)26-18)10-19-11-5-6-14(12(9-11)15(21)22)20-7-3-4-8-20/h5-6,9-10,19H,3-4,7-8H2,1-2H3,(H,21,22)
InChIKeyOTQWCBUEDXCYFP-UHFFFAOYSA-N
XLogP2.12
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[(3-pyrrolidin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539051
1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid
CID 168540267
5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
CID 153184017
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid
CID 168541017
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2-morpholin-4-ylphenyl)benzamide
CID 168537948
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
CID 168570610
5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538740
5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539381
tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate
CID 168537909
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 168540558
3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 168536720
N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 168541127

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid (CID 168537556) is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid is CC1(C)OC(=O)C(=CNc2ccc(N3CCCC3)c(C(=O)O)c2)C(=O)O1.
What is the InChIKey of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is OTQWCBUEDXCYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-18(2)25-16(23)13(17(24)26-18)10-19-11-5-6-14(12(9-11)15(21)22)20-7-3-4-8-20/h5-6,9-10,19H,3-4,7-8H2,1-2H3,(H,21,22).
What are the key properties of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid?
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 360.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 168537556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).