4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid

C16H22N2O4 — CID 23643230

IUPAC4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C16H22N2O4/c19-14-12(13(15(14)20)18-7-1-2-8-18)17-9-10-3-5-11(6-4-10)16(21)22/h10-11,17H,1-9H2,(H,21,22)
InChIKeyPMHCUHHILXZNMF-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.19
Rot. Bonds5

About 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 23643230) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID23643230
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C16H22N2O4/c19-14-12(13(15(14)20)18-7-1-2-8-18)17-9-10-3-5-11(6-4-10)16(21)22/h10-11,17H,1-9H2,(H,21,22)
InChIKeyPMHCUHHILXZNMF-UHFFFAOYSA-N
XLogP1.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione
CID 23602046
N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23602043
4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide
CID 23601965
3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione
CID 5309896
N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23601933
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 98467376
N-(3,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 23601967
N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 23601964
N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 11957217
N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23602017
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione
CID 53367674
N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 23601984

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 23643230) is 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1.
What is the InChIKey of 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PMHCUHHILXZNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-14-12(13(15(14)20)18-7-1-2-8-18)17-9-10-3-5-11(6-4-10)16(21)22/h10-11,17H,1-9H2,(H,21,22).
What are the key properties of 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23643230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).