dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate

C11H17NO6 — CID 91619341

IUPACdimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate
SMILESCNC(=O)CCC(CC(=O)C(=O)OC)C(=O)OC
InChIInChI=1S/C11H17NO6/c1-12-9(14)5-4-7(10(15)17-2)6-8(13)11(16)18-3/h7H,4-6H2,1-3H3,(H,12,14)
InChIKeyBQQUCVPREYMYSA-UHFFFAOYSA-N
MW259.26 g/mol
LogP-0.57
Rot. Bonds7

About dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate

dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate (PubChem CID 91619341) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate
PubChem CID91619341
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Namedimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate
SMILESCNC(=O)CCC(CC(=O)C(=O)OC)C(=O)OC
InChIInChI=1S/C11H17NO6/c1-12-9(14)5-4-7(10(15)17-2)6-8(13)11(16)18-3/h7H,4-6H2,1-3H3,(H,12,14)
InChIKeyBQQUCVPREYMYSA-UHFFFAOYSA-N
XLogP-0.57
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate
CID 91619340
dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate
CID 44568727
methyl (4S)-4-bromo-2-oxopentanoate
CID 122691056
dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate
CID 129383009
N',2-dimethylpentanediamide
CID 21268064
4-amino-N,5-dimethylhexanamide
CID 102537827
methyl [3-(methylamino)-3-oxopropyl] carbonate
CID 118406273
methyl (2S)-2-(4-hydroxypentanoylamino)propanoate
CID 79200430
4-amino-N-methylhexanamide
CID 118906510
aminomethyl (2S)-2-amino-5-(methylamino)-5-oxopentanoate
CID 88729241
methyl 4-oxo-2-propyltridecanoate
CID 123983660
(2S)-2-(formamidomethyl)-N'-methylpentanediamide
CID 170579266

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate?
The IUPAC name of dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate (CID 91619341) is dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate.
What is the SMILES notation for dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate?
The canonical SMILES for dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate is CNC(=O)CCC(CC(=O)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate?
The InChIKey is BQQUCVPREYMYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c1-12-9(14)5-4-7(10(15)17-2)6-8(13)11(16)18-3/h7H,4-6H2,1-3H3,(H,12,14).
What are the key properties of dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate?
dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate has a molecular weight of 259.26 g/mol, XLogP of -0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate is sourced from PubChem (CID 91619341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).