methyl 7-amino-2,7-dioxoheptanoate

C8H13NO4 — CID 146281507

IUPACmethyl 7-amino-2,7-dioxoheptanoate
SMILESCOC(=O)C(=O)CCCCC(N)=O
InChIInChI=1S/C8H13NO4/c1-13-8(12)6(10)4-2-3-5-7(9)11/h2-5H2,1H3,(H2,9,11)
InChIKeyRXVYUZBTFDNLAR-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.23
Rot. Bonds6

About methyl 7-amino-2,7-dioxoheptanoate

methyl 7-amino-2,7-dioxoheptanoate (PubChem CID 146281507) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl 7-amino-2,7-dioxoheptanoate.

Molecular Properties

Compound Namemethyl 7-amino-2,7-dioxoheptanoate
PubChem CID146281507
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl 7-amino-2,7-dioxoheptanoate
SMILESCOC(=O)C(=O)CCCCC(N)=O
InChIInChI=1S/C8H13NO4/c1-13-8(12)6(10)4-2-3-5-7(9)11/h2-5H2,1H3,(H2,9,11)
InChIKeyRXVYUZBTFDNLAR-UHFFFAOYSA-N
XLogP-0.23
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-oxopentanoate;hydrochloride
CID 140983642
hexanediamide;methoxymethane
CID 87287786
methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate
CID 146281530
methyl 2-oxoundec-10-enoate
CID 163362437
methyl 2,3-dioxotetracosanoate
CID 174604559
dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate
CID 91619340
methyl 2-oxononadec-10-ynoate
CID 10639602
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
dimethyl 2-oxopentanedioate
CID 25775
docosanediamide;hexacosanediamide
CID 129179979
dodecanediamide;nonanediamide
CID 175017820
hexanediamide;hydrazine
CID 160978463

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-2,7-dioxoheptanoate?
The IUPAC name of methyl 7-amino-2,7-dioxoheptanoate (CID 146281507) is methyl 7-amino-2,7-dioxoheptanoate.
What is the SMILES notation for methyl 7-amino-2,7-dioxoheptanoate?
The canonical SMILES for methyl 7-amino-2,7-dioxoheptanoate is COC(=O)C(=O)CCCCC(N)=O.
What is the InChIKey of methyl 7-amino-2,7-dioxoheptanoate?
The InChIKey is RXVYUZBTFDNLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-13-8(12)6(10)4-2-3-5-7(9)11/h2-5H2,1H3,(H2,9,11).
What are the key properties of methyl 7-amino-2,7-dioxoheptanoate?
methyl 7-amino-2,7-dioxoheptanoate has a molecular weight of 187.19 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-2,7-dioxoheptanoate is sourced from PubChem (CID 146281507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).