methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C17H28F2N2O3 — CID 165179477

IUPACmethyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)C1N(C(=O)[C@@H](N)C(C)(C)C)CC2C(C)(C)C12C(C)(F)F
InChIInChI=1S/C17H28F2N2O3/c1-14(2,3)10(20)12(22)21-8-9-15(4,5)17(9,16(6,18)19)11(21)13(23)24-7/h9-11H,8,20H2,1-7H3/t9?,10-,11?,17?/m1/s1
InChIKeyXHRYRDNNXKSZJG-WNOKXTDXSA-N
MW346.42 g/mol
LogP2.04
Rot. Bonds3

About methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 165179477) has the molecular formula C17H28F2N2O3 and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID165179477
Molecular FormulaC17H28F2N2O3
Molecular Weight346.42 g/mol
Exact Mass346.21
IUPAC Namemethyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)C1N(C(=O)[C@@H](N)C(C)(C)C)CC2C(C)(C)C12C(C)(F)F
InChIInChI=1S/C17H28F2N2O3/c1-14(2,3)10(20)12(22)21-8-9-15(4,5)17(9,16(6,18)19)11(21)13(23)24-7/h9-11H,8,20H2,1-7H3/t9?,10-,11?,17?/m1/s1
InChIKeyXHRYRDNNXKSZJG-WNOKXTDXSA-N
XLogP2.04
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-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 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 165179477) is methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)C1N(C(=O)[C@@H](N)C(C)(C)C)CC2C(C)(C)C12C(C)(F)F.
What is the InChIKey of methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is XHRYRDNNXKSZJG-WNOKXTDXSA-N. The full InChI is InChI=1S/C17H28F2N2O3/c1-14(2,3)10(20)12(22)21-8-9-15(4,5)17(9,16(6,18)19)11(21)13(23)24-7/h9-11H,8,20H2,1-7H3/t9?,10-,11?,17?/m1/s1.
What are the key properties of methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 165179477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).