1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

C10H16F2N2O3 — CID 118500407

IUPAC1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCN1C2COCC1CN(C(=O)OC(C)(F)F)C2
InChIInChI=1S/C10H16F2N2O3/c1-10(11,12)17-9(15)14-3-7-5-16-6-8(4-14)13(7)2/h7-8H,3-6H2,1-2H3
InChIKeyLKQNHQGMYXUEDV-UHFFFAOYSA-N
MW250.24 g/mol
LogP0.75
Rot. Bonds1

About 1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 118500407) has the molecular formula C10H16F2N2O3 and a molecular weight of 250.24 g/mol. Its IUPAC name is 1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID118500407
Molecular FormulaC10H16F2N2O3
Molecular Weight250.24 g/mol
Exact Mass250.11
IUPAC Name1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCN1C2COCC1CN(C(=O)OC(C)(F)F)C2
InChIInChI=1S/C10H16F2N2O3/c1-10(11,12)17-9(15)14-3-7-5-16-6-8(4-14)13(7)2/h7-8H,3-6H2,1-2H3
InChIKeyLKQNHQGMYXUEDV-UHFFFAOYSA-N
XLogP0.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Related Compounds

Trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 71263353
Trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 71265113
1,1-Difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate
CID 118500410
4,4,4-Trifluoro-1-(7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 129269498
Trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 131966502
4,4,4-Trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 140929219
Tert-butyl 9-(2,2,2-trifluoroacetyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 172264648
Trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 162591214
3-Oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylic acid di-tert-butyl ester
CID 58946723
(1-Methylcyclopropyl) 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 71263351
Tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 71263354
Propan-2-yl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 71263356

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of 1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 118500407) is 1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for 1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for 1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is CN1C2COCC1CN(C(=O)OC(C)(F)F)C2.
What is the InChIKey of 1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is LKQNHQGMYXUEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O3/c1-10(11,12)17-9(15)14-3-7-5-16-6-8(4-14)13(7)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 250.24 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 118500407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).