N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

C12H18N4O4 — CID 80594472

IUPACN-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NC2CCC(=O)NC2=O)(C(N)=NO)C1
InChIInChI=1S/C12H18N4O4/c1-6-4-12(5-6,10(13)16-20)11(19)14-7-2-3-8(17)15-9(7)18/h6-7,20H,2-5H2,1H3,(H2,13,16)(H,14,19)(H,15,17,18)
InChIKeyWZHCCXIRHPGMDN-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.93
Rot. Bonds3

About N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 80594472) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
PubChem CID80594472
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NC2CCC(=O)NC2=O)(C(N)=NO)C1
InChIInChI=1S/C12H18N4O4/c1-6-4-12(5-6,10(13)16-20)11(19)14-7-2-3-8(17)15-9(7)18/h6-7,20H,2-5H2,1H3,(H2,13,16)(H,14,19)(H,15,17,18)
InChIKeyWZHCCXIRHPGMDN-UHFFFAOYSA-N
XLogP-0.93
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (CID 80594472) is N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)NC2CCC(=O)NC2=O)(C(N)=NO)C1.
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is WZHCCXIRHPGMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-6-4-12(5-6,10(13)16-20)11(19)14-7-2-3-8(17)15-9(7)18/h6-7,20H,2-5H2,1H3,(H2,13,16)(H,14,19)(H,15,17,18).
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 282.30 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxopiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80594472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).