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

C12H15F2N3O2 — CID 134443742

IUPACmethyl N-[(2S,4R)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
SMILESCOC(=O)Nc1nn(C(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C12H15F2N3O2/c1-5(2)17-9-8(6-4-7(6)12(9,13)14)10(16-17)15-11(18)19-3/h5-7H,4H2,1-3H3,(H,15,16,18)/t6-,7+/m0/s1
InChIKeySOGRYFUAPRFVDX-NKWVEPMBSA-N
MW271.27 g/mol
LogP2.85
Rot. Bonds2

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

methyl N-[(2S,4R)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate (PubChem CID 134443742) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl N-[(2S,4R)-5,5-difluoro-7-propan-2-yl-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-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
PubChem CID134443742
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Namemethyl N-[(2S,4R)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
SMILESCOC(=O)Nc1nn(C(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C12H15F2N3O2/c1-5(2)17-9-8(6-4-7(6)12(9,13)14)10(16-17)15-11(18)19-3/h5-7H,4H2,1-3H3,(H,15,16,18)/t6-,7+/m0/s1
InChIKeySOGRYFUAPRFVDX-NKWVEPMBSA-N
XLogP2.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,4R)-5,5-difluoro-7-propan-2-yl-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-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate (CID 134443742) is methyl N-[(2S,4R)-5,5-difluoro-7-propan-2-yl-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-propan-2-yl-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-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate is COC(=O)Nc1nn(C(C)C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of methyl N-[(2S,4R)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
The InChIKey is SOGRYFUAPRFVDX-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-5(2)17-9-8(6-4-7(6)12(9,13)14)10(16-17)15-11(18)19-3/h5-7H,4H2,1-3H3,(H,15,16,18)/t6-,7+/m0/s1.
What are the key properties of methyl N-[(2S,4R)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
methyl N-[(2S,4R)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate has a molecular weight of 271.27 g/mol, XLogP of 2.85, 2 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-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate is sourced from PubChem (CID 134443742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).