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

C13H17F2N3O2 — CID 134186355

IUPACmethyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
SMILESCOC(=O)Nc1nn(C(C)(C)C)c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C13H17F2N3O2/c1-12(2,3)18-9-8(6-5-7(6)13(9,14)15)10(17-18)16-11(19)20-4/h6-7H,5H2,1-4H3,(H,16,17,19)/t6-,7?/m0/s1
InChIKeyMEWDXDNEQXLSGP-PKPIPKONSA-N
MW285.29 g/mol
LogP3.03
Rot. Bonds1

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

methyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate (PubChem CID 134186355) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is methyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
PubChem CID134186355
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Namemethyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
SMILESCOC(=O)Nc1nn(C(C)(C)C)c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C13H17F2N3O2/c1-12(2,3)18-9-8(6-5-7(6)13(9,14)15)10(17-18)16-11(19)20-4/h6-7H,5H2,1-4H3,(H,16,17,19)/t6-,7?/m0/s1
InChIKeyMEWDXDNEQXLSGP-PKPIPKONSA-N
XLogP3.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
The IUPAC name of methyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate (CID 134186355) is methyl N-[(2S)-7-tert-butyl-5,5-difluoro-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)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate is COC(=O)Nc1nn(C(C)(C)C)c2c1[C@H]1CC1C2(F)F.
What is the InChIKey of methyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
The InChIKey is MEWDXDNEQXLSGP-PKPIPKONSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-12(2,3)18-9-8(6-5-7(6)13(9,14)15)10(17-18)16-11(19)20-4/h6-7H,5H2,1-4H3,(H,16,17,19)/t6-,7?/m0/s1.
What are the key properties of methyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
methyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate has a molecular weight of 285.29 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate is sourced from PubChem (CID 134186355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).