methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C18H28F2N2O4 — CID 169193173

IUPACmethyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(C)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C18H28F2N2O4/c1-16(2,3)12(21-15(25)18(6,19)20)13(23)22-8-9-10(17(9,4)5)11(22)14(24)26-7/h9-12H,8H2,1-7H3,(H,21,25)/t9-,10-,11-,12+/m0/s1
InChIKeyYONPZYXNHQBFLY-FIQHERPVSA-N
MW374.43 g/mol
LogP1.83
Rot. Bonds4

About methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 169193173) has the molecular formula C18H28F2N2O4 and a molecular weight of 374.43 g/mol. Its IUPAC name is methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID169193173
Molecular FormulaC18H28F2N2O4
Molecular Weight374.43 g/mol
Exact Mass374.20
IUPAC Namemethyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(C)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C18H28F2N2O4/c1-16(2,3)12(21-15(25)18(6,19)20)13(23)22-8-9-10(17(9,4)5)11(22)14(24)26-7/h9-12H,8H2,1-7H3,(H,21,25)/t9-,10-,11-,12+/m0/s1
InChIKeyYONPZYXNHQBFLY-FIQHERPVSA-N
XLogP1.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 169193173) is methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(C)(F)F)C(C)(C)C)C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is YONPZYXNHQBFLY-FIQHERPVSA-N. The full InChI is InChI=1S/C18H28F2N2O4/c1-16(2,3)12(21-15(25)18(6,19)20)13(23)22-8-9-10(17(9,4)5)11(22)14(24)26-7/h9-12H,8H2,1-7H3,(H,21,25)/t9-,10-,11-,12+/m0/s1.
What are the key properties of methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 169193173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).