Diethyl 2-(benzyloxycarbonylamino)malonate

HCID 259787

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Basic information

CAS: 3005-66-1
Standard SMILES: CCOC(=O)C(NC(=O)OCc1ccccc1)C(=O)OCC
InChIKey: RKUPWPSMWSKJQP-UHFFFAOYSA-N
Molecular formula: C15H19NO6
Average molar mass: 309.31 g/mol
Monoisotopic mass: 309.12123733

Names & identifiers

Preferred name: Diethyl 2-(benzyloxycarbonylamino)malonate
IUPAC: diethyl 2-(phenylmethoxycarbonylamino)propanedioate
English name: Diethyl 2-(benzyloxycarbonylamino)malonate
Molecular formula: C15H19NO6
Molecular weight: 309.31

Names & synonyms

3005-66-1diethyl 2-(benzyloxycarbonylamino)malonateDiethyl 2-(((benzyloxy)carbonyl)amino)malonateMFCD11616705diethyl 2-(phenylmethoxycarbonylamino)propanedioatePropanedioic acid,2-[[(phenylmethoxy)carbonyl]amino]-, 1,3-diethyl ester1,3-DIETHYL 2-([(BENZYLOXY)CARBONYL]AMINO)PROPANEDIOATEdiethyl N-benzyloxycarbonylaminomalonate1,3-DIETHYL 2-{[(BENZYLOXY)CARBONYL]AMINO}PROPANEDIOATENSC90343NCIOpen2_009812SCHEMBL561049

Show more names

1,3-Diethyl 2-(N-CBZ-amino)-propanedioate2-(Cbz-amino)propanedioic acid diethyl ester2-[[(PHENYLMETHOXY)CARBONYL]AMINO]-, 1,3-DIETHYL ESTER1,3-Diethyl 2-[[(phenylmethoxy)carbonyl]amino]propanedioatePropanedioic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, 1,3-diethyl ester

Diethyl 2-(Cbz-amino)malonateDTXSID20293518RKUPWPSMWSKJQP-UHFFFAOYSA-NDiethyl benzyloxycarbonylaminomalonateNSC-90343AKOS009102828diethyl 2-benzyloxycarbonylaminomalonates10632

Database identifiers

CAS: 3005-66-1
PubChem CID: 259787
DTXSID: DTXSID20293518
Nikkaji: J1.842.052J

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 90.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 22
Formal charge: 0
Complexity: 360

Physicochemical properties

Melting point: 32 · 32-33 °C
Boiling point: 201 · 201-207 °C(Press: 5-6 Torr)
Density: 1.201 · 1.201±0.06 g/cm3(Predicted)
pka: 9.76 · 9.76±0.46(Predicted)
InChI: InChI=1S/C15H19NO6/c1-3-20-13(17)12(14(18)21-4-2)16-15(19)22-10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,19)
InChIKey: RKUPWPSMWSKJQP-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(NC(OCC1=CC=CC=C1)=O)C(OCC)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338