ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate

C15H21N5O8 — CID 67206076

IUPACethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate
SMILESCCOC(N)=O.COC(=O)NC(=O)Nc1ccccc1NC(=O)NC(=O)OC
InChIInChI=1S/C12H14N4O6.C3H7NO2/c1-21-11(19)15-9(17)13-7-5-3-4-6-8(7)14-10(18)16-12(20)22-2;1-2-6-3(4)5/h3-6H,1-2H3,(H2,13,15,17,19)(H2,14,16,18,20);2H2,1H3,(H2,4,5)
InChIKeyGFIMFKSARAIFGS-UHFFFAOYSA-N
MW399.36 g/mol
LogP1.56
Rot. Bonds3

About ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate

ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate (PubChem CID 67206076) has the molecular formula C15H21N5O8 and a molecular weight of 399.36 g/mol. Its IUPAC name is ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate.

Molecular Properties

Compound Nameethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate
PubChem CID67206076
Molecular FormulaC15H21N5O8
Molecular Weight399.36 g/mol
Exact Mass399.14
IUPAC Nameethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate
SMILESCCOC(N)=O.COC(=O)NC(=O)Nc1ccccc1NC(=O)NC(=O)OC
InChIInChI=1S/C12H14N4O6.C3H7NO2/c1-21-11(19)15-9(17)13-7-5-3-4-6-8(7)14-10(18)16-12(20)22-2;1-2-6-3(4)5/h3-6H,1-2H3,(H2,13,15,17,19)(H2,14,16,18,20);2H2,1H3,(H2,4,5)
InChIKeyGFIMFKSARAIFGS-UHFFFAOYSA-N
XLogP1.56
TPSA187.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate?
The IUPAC name of ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate (CID 67206076) is ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate.
What is the SMILES notation for ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate?
The canonical SMILES for ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate is CCOC(N)=O.COC(=O)NC(=O)Nc1ccccc1NC(=O)NC(=O)OC.
What is the InChIKey of ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate?
The InChIKey is GFIMFKSARAIFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O6.C3H7NO2/c1-21-11(19)15-9(17)13-7-5-3-4-6-8(7)14-10(18)16-12(20)22-2;1-2-6-3(4)5/h3-6H,1-2H3,(H2,13,15,17,19)(H2,14,16,18,20);2H2,1H3,(H2,4,5).
What are the key properties of ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate?
ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate has a molecular weight of 399.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate is sourced from PubChem (CID 67206076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).