methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate

C9H16F2N2O5 — CID 91196206

IUPACmethyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate
SMILESCOC(=O)NCNC(=O)OCCOCC(C)(F)F
InChIInChI=1S/C9H16F2N2O5/c1-9(10,11)5-17-3-4-18-8(15)13-6-12-7(14)16-2/h3-6H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyWCYOOAPNOCKHRM-UHFFFAOYSA-N
MW270.23 g/mol
LogP0.70
Rot. Bonds7

About methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate

methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate (PubChem CID 91196206) has the molecular formula C9H16F2N2O5 and a molecular weight of 270.23 g/mol. Its IUPAC name is methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate
PubChem CID91196206
Molecular FormulaC9H16F2N2O5
Molecular Weight270.23 g/mol
Exact Mass270.10
IUPAC Namemethyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate
SMILESCOC(=O)NCNC(=O)OCCOCC(C)(F)F
InChIInChI=1S/C9H16F2N2O5/c1-9(10,11)5-17-3-4-18-8(15)13-6-12-7(14)16-2/h3-6H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyWCYOOAPNOCKHRM-UHFFFAOYSA-N
XLogP0.70
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-[(methoxycarbonylamino)methylamino]-2-oxoethyl] N-[(methoxycarbonylamino)methyl]carbamate
CID 20683013
methyl N-[(ethoxycarbonylamino)methyl]carbamate
CID 18709961
methyl N-(2,2-difluoropropyl)carbamate
CID 90076527
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138695989
2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 138694078
2,2-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethoxy]propane
CID 175613997
2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-methylcarbamate
CID 142392004
2-[2-(methylamino)ethoxy]ethyl N-methylcarbamate
CID 87799923
(methoxycarbonylamino)methylcarbamoyloxymethyl N-[(ethoxycarbonylamino)methyl]carbamate
CID 20674168
2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl N-butylcarbamate
CID 87800819
1-[2-(2,2-difluoropropoxy)ethoxy]-3,3-difluorobutane
CID 175614014
2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 177055297

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate?
The IUPAC name of methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate (CID 91196206) is methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate?
The canonical SMILES for methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate is COC(=O)NCNC(=O)OCCOCC(C)(F)F.
What is the InChIKey of methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate?
The InChIKey is WCYOOAPNOCKHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O5/c1-9(10,11)5-17-3-4-18-8(15)13-6-12-7(14)16-2/h3-6H2,1-2H3,(H,12,14)(H,13,15).
What are the key properties of methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate?
methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate has a molecular weight of 270.23 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(2,2-difluoropropoxy)ethoxycarbonylamino]methyl]carbamate is sourced from PubChem (CID 91196206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).