methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate

C16H20N2O8 — CID 135777494

IUPACmethyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(=N/O)/C(=N\O)C2(C(=O)OC)CCCC2=O)CCCC1=O
InChIInChI=1S/C16H20N2O8/c1-25-13(21)15(7-3-5-9(15)19)11(17-23)12(18-24)16(14(22)26-2)8-4-6-10(16)20/h23-24H,3-8H2,1-2H3/b17-11+,18-12+
InChIKeyCZZWHXMPZMJNCG-JYFOCSDGSA-N
MW368.34 g/mol
LogP0.47
Rot. Bonds5

About methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate

methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 135777494) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate
PubChem CID135777494
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Namemethyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(=N/O)/C(=N\O)C2(C(=O)OC)CCCC2=O)CCCC1=O
InChIInChI=1S/C16H20N2O8/c1-25-13(21)15(7-3-5-9(15)19)11(17-23)12(18-24)16(14(22)26-2)8-4-6-10(16)20/h23-24H,3-8H2,1-2H3/b17-11+,18-12+
InChIKeyCZZWHXMPZMJNCG-JYFOCSDGSA-N
XLogP0.47
TPSA151.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate (CID 135777494) is methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate is COC(=O)C1(C(=N/O)/C(=N\O)C2(C(=O)OC)CCCC2=O)CCCC1=O.
What is the InChIKey of methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is CZZWHXMPZMJNCG-JYFOCSDGSA-N. The full InChI is InChI=1S/C16H20N2O8/c1-25-13(21)15(7-3-5-9(15)19)11(17-23)12(18-24)16(14(22)26-2)8-4-6-10(16)20/h23-24H,3-8H2,1-2H3/b17-11+,18-12+.
What are the key properties of methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate?
methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 368.34 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 135777494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).