methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate

C10H11F2N3O2 — CID 135267428

IUPACmethyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate
SMILESCOC(=O)Nc1n[nH]c2c1[C@H]1CC[C@@H]1C2(F)F
InChIInChI=1S/C10H11F2N3O2/c1-17-9(16)13-8-6-4-2-3-5(4)10(11,12)7(6)14-15-8/h4-5H,2-3H2,1H3,(H2,13,14,15,16)/t4-,5-/m0/s1
InChIKeyVUSUPXXQFICZPW-WHFBIAKZSA-N
MW243.21 g/mol
LogP2.19
Rot. Bonds1

About methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate

methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate (PubChem CID 135267428) has the molecular formula C10H11F2N3O2 and a molecular weight of 243.21 g/mol. Its IUPAC name is methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate
PubChem CID135267428
Molecular FormulaC10H11F2N3O2
Molecular Weight243.21 g/mol
Exact Mass243.08
IUPAC Namemethyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate
SMILESCOC(=O)Nc1n[nH]c2c1[C@H]1CC[C@@H]1C2(F)F
InChIInChI=1S/C10H11F2N3O2/c1-17-9(16)13-8-6-4-2-3-5(4)10(11,12)7(6)14-15-8/h4-5H,2-3H2,1H3,(H2,13,14,15,16)/t4-,5-/m0/s1
InChIKeyVUSUPXXQFICZPW-WHFBIAKZSA-N
XLogP2.19
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate?
The IUPAC name of methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate (CID 135267428) is methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate?
The canonical SMILES for methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate is COC(=O)Nc1n[nH]c2c1[C@H]1CC[C@@H]1C2(F)F.
What is the InChIKey of methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate?
The InChIKey is VUSUPXXQFICZPW-WHFBIAKZSA-N. The full InChI is InChI=1S/C10H11F2N3O2/c1-17-9(16)13-8-6-4-2-3-5(4)10(11,12)7(6)14-15-8/h4-5H,2-3H2,1H3,(H2,13,14,15,16)/t4-,5-/m0/s1.
What are the key properties of methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate?
methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate has a molecular weight of 243.21 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,5S)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-10-yl]carbamate is sourced from PubChem (CID 135267428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).