CAS 49754-15-6 Carbamic acid, (1,3-dioxo-1,3-propanediyl)bis-, diethyl ester (HCID 154305)

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Basic information

CAS: 49754-15-6
Standard SMILES: CCOC(=O)NC(=O)CC(=O)NC(=O)OCC
InChIKey: DPOPJTBOMCSYAQ-UHFFFAOYSA-N
Molecular formula: C9H14N2O6
Average molar mass: 246.22 g/mol
Monoisotopic mass: 246.08518617

Names & identifiers

Preferred name: Carbamic acid, (1,3-dioxo-1,3-propanediyl)bis-, diethyl ester
IUPAC: ethyl N-[3-(ethoxycarbonylamino)-3-oxopropanoyl]carbamate
English name: Diethyl malonyldicarbamate
Molecular formula: C9H14N2O6
Molecular weight: 246.22

Names & synonyms

49754-15-6Carbamic acid, (1,3-dioxo-1,3-propanediyl)bis-, diethyl esterDiethyl (1,3-dioxo-1,3-propanediyl)biscarbamateDTXSID90198021RefChem:331740DTXCID20120512Diethyl malonyldicarbamateMFCD00098229malonyldiurethaneC9H14N2O6ethyl N-[3-(ethoxycarbonylamino)-3-oxopropanoyl]carbamatediethyl (1,3-dioxopropane-1,3-diyl)biscarbamate

Show more names

Diethyl 1,3-dioxopropan-1,3-diyl diaminocarbamate(3-Ethoxycarbonylamino-3-oxopropionyl)carbamic acid ethyl esterCarbamic acid, N,N'-(1,3-dioxo-1,3-propanediyl)bis-, C,C'-diethyl ester

ethyl N-[3-(ethoxycarbonylamino)-3-oxo-propanoyl]carbamateCarbamic acid, N,N''-(1,3-dioxo-1,3-propanediyl)bis-, C,C''-diethyl estermalonyldiurethanmalonyidiurethaneDiethylmalonyldicarbamateDiethylcarbonyl malonamidediethyl malonylbiscarbamateSCHEMBL1413000

Database identifiers

CAS: 49754-15-6
PubChem CID: 154305

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 111 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 285

Physicochemical properties

Melting point: 124 °C · 124 °C
Density: 1.256 · 1.256±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 5.06 · 5.06±0.70(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C9H14N2O6/c1-3-9(4-2,5(12)16-7(10)14)6(13)17-8(11)15/h3-4H2,1-2H3,(H2,10,14)(H2,11,15)
InChIKey: BYQLRIJFDXALHF-UHFFFAOYSA-N
SMILES: C(OC(=O)N)(=O)C(CC)(CC)C(OC(=O)N)=O