6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate

C12H12N3O8- — CID 140893283

IUPAC6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate
SMILESCc1oc(=O)oc1COC(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)[O-]
InChIInChI=1S/C12H13N3O8/c1-6-9(23-12(20)22-6)5-21-11(19)15-8(10(17)18)3-2-7(16)4-14-13/h4,8H,2-3,5H2,1H3,(H,15,19)(H,17,18)/p-1
InChIKeyIIKQONXFPDOSLB-UHFFFAOYSA-M
MW326.24 g/mol
LogP-1.46
Rot. Bonds8

About 6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate

6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate (PubChem CID 140893283) has the molecular formula C12H12N3O8- and a molecular weight of 326.24 g/mol. Its IUPAC name is 6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate.

Molecular Properties

Compound Name6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate
PubChem CID140893283
Molecular FormulaC12H12N3O8-
Molecular Weight326.24 g/mol
Exact Mass326.06
IUPAC Name6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate
SMILESCc1oc(=O)oc1COC(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)[O-]
InChIInChI=1S/C12H13N3O8/c1-6-9(23-12(20)22-6)5-21-11(19)15-8(10(17)18)3-2-7(16)4-14-13/h4,8H,2-3,5H2,1H3,(H,15,19)(H,17,18)/p-1
InChIKeyIIKQONXFPDOSLB-UHFFFAOYSA-M
XLogP-1.46
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 158785162
ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
CID 101102878
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate
CID 142436245
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
CID 170649836
3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
CID 135337985
propan-2-yl (2S)-6-diazo-2-[(3-methoxy-2-oxopropanoyl)amino]-5-oxohexanoate
CID 170443629
ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate
CID 170532510
propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
CID 170443966
(5S)-1-diazo-5-(methylamino)heptane-2,6-dione
CID 90984124
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate
CID 18549510

Frequently Asked Questions

What is the IUPAC name of 6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate?
The IUPAC name of 6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate (CID 140893283) is 6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate.
What is the SMILES notation for 6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate?
The canonical SMILES for 6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate is Cc1oc(=O)oc1COC(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)[O-].
What is the InChIKey of 6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate?
The InChIKey is IIKQONXFPDOSLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O8/c1-6-9(23-12(20)22-6)5-21-11(19)15-8(10(17)18)3-2-7(16)4-14-13/h4,8H,2-3,5H2,1H3,(H,15,19)(H,17,18)/p-1.
What are the key properties of 6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate?
6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate has a molecular weight of 326.24 g/mol, XLogP of -1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate is sourced from PubChem (CID 140893283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).