methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate

C10H11F2N3O2 — CID 118971752

IUPACmethyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
SMILESCOC(=O)Nc1nn(C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C10H11F2N3O2/c1-15-7-6(4-3-5(4)10(7,11)12)8(14-15)13-9(16)17-2/h4-5H,3H2,1-2H3,(H,13,14,16)/t4-,5+/m0/s1
InChIKeyAEJZBRFUMULIOL-CRCLSJGQSA-N
MW243.21 g/mol
LogP1.81
Rot. Bonds1

About methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate

methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate (PubChem CID 118971752) has the molecular formula C10H11F2N3O2 and a molecular weight of 243.21 g/mol. Its IUPAC name is methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
PubChem CID118971752
Molecular FormulaC10H11F2N3O2
Molecular Weight243.21 g/mol
Exact Mass243.08
IUPAC Namemethyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
SMILESCOC(=O)Nc1nn(C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C10H11F2N3O2/c1-15-7-6(4-3-5(4)10(7,11)12)8(14-15)13-9(16)17-2/h4-5H,3H2,1-2H3,(H,13,14,16)/t4-,5+/m0/s1
InChIKeyAEJZBRFUMULIOL-CRCLSJGQSA-N
XLogP1.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
The IUPAC name of methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate (CID 118971752) is methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
The canonical SMILES for methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate is COC(=O)Nc1nn(C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
The InChIKey is AEJZBRFUMULIOL-CRCLSJGQSA-N. The full InChI is InChI=1S/C10H11F2N3O2/c1-15-7-6(4-3-5(4)10(7,11)12)8(14-15)13-9(16)17-2/h4-5H,3H2,1-2H3,(H,13,14,16)/t4-,5+/m0/s1.
What are the key properties of methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate has a molecular weight of 243.21 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate is sourced from PubChem (CID 118971752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).