ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate

C9H20F2N2O12S2 — CID 172774466

IUPACethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate
SMILESCCOC(=O)NC(=O)NC(=O)OCC.O.O=S(=O)(O)CF.O=S(=O)(O)CF
InChIInChI=1S/C7H12N2O5.2CH3FO3S.H2O/c1-3-13-6(11)8-5(10)9-7(12)14-4-2;2*2-1-6(3,4)5;/h3-4H2,1-2H3,(H2,8,9,10,11,12);2*1H2,(H,3,4,5);1H2
InChIKeyNJXURYUPPLPKGA-UHFFFAOYSA-N
MW450.39 g/mol
LogP-0.62
Rot. Bonds4

About ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate

ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate (PubChem CID 172774466) has the molecular formula C9H20F2N2O12S2 and a molecular weight of 450.39 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate
PubChem CID172774466
Molecular FormulaC9H20F2N2O12S2
Molecular Weight450.39 g/mol
Exact Mass450.04
IUPAC Nameethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate
SMILESCCOC(=O)NC(=O)NC(=O)OCC.O.O=S(=O)(O)CF.O=S(=O)(O)CF
InChIInChI=1S/C7H12N2O5.2CH3FO3S.H2O/c1-3-13-6(11)8-5(10)9-7(12)14-4-2;2*2-1-6(3,4)5;/h3-4H2,1-2H3,(H2,8,9,10,11,12);2*1H2,(H,3,4,5);1H2
InChIKeyNJXURYUPPLPKGA-UHFFFAOYSA-N
XLogP-0.62
TPSA233.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
fluoromethanesulfonic acid;methanesulfonic acid
CID 87286738
N-ethoxycarbonylcarbamothioate
CID 19787554
ethyl N-(cyclopropanecarbonyl)carbamate
CID 45084465
ethyl N-[1-cyano-2,2-bis(methylamino)ethenyl]carbamate
CID 2829864
ethyl N-fluorocarbamate;methane
CID 158743481
2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide
CID 11964589
ethyl N-hydroxycarbamate
CID 11510
ethyl N-fluorosilylcarbamate
CID 173257923
ethyl propanoate;methanesulfonic acid
CID 159764839
2-(ethoxycarbonylamino)prop-2-enoic acid;polane
CID 173396232
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538

Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate?
The IUPAC name of ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate (CID 172774466) is ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate.
What is the SMILES notation for ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate?
The canonical SMILES for ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate is CCOC(=O)NC(=O)NC(=O)OCC.O.O=S(=O)(O)CF.O=S(=O)(O)CF.
What is the InChIKey of ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate?
The InChIKey is NJXURYUPPLPKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5.2CH3FO3S.H2O/c1-3-13-6(11)8-5(10)9-7(12)14-4-2;2*2-1-6(3,4)5;/h3-4H2,1-2H3,(H2,8,9,10,11,12);2*1H2,(H,3,4,5);1H2.
What are the key properties of ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate?
ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate has a molecular weight of 450.39 g/mol, XLogP of -0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylcarbamoyl)carbamate;fluoromethanesulfonic acid;hydrate is sourced from PubChem (CID 172774466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).