methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate

C13H20F2N2O3 — CID 59833170

IUPACmethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate
SMILESCOC(=O)[C@H](CC(F)F)NC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C
InChIInChI=1S/C13H20F2N2O3/c1-13(2)6-5-16-10(9(6)13)11(18)17-7(4-8(14)15)12(19)20-3/h6-10,16H,4-5H2,1-3H3,(H,17,18)/t6-,7-,9-,10-/m0/s1
InChIKeyBCIOHFGBXILZKR-YIKMNZTOSA-N
MW290.31 g/mol
LogP0.54
Rot. Bonds5

About methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate

methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate (PubChem CID 59833170) has the molecular formula C13H20F2N2O3 and a molecular weight of 290.31 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate
PubChem CID59833170
Molecular FormulaC13H20F2N2O3
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namemethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate
SMILESCOC(=O)[C@H](CC(F)F)NC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C
InChIInChI=1S/C13H20F2N2O3/c1-13(2)6-5-16-10(9(6)13)11(18)17-7(4-8(14)15)12(19)20-3/h6-10,16H,4-5H2,1-3H3,(H,17,18)/t6-,7-,9-,10-/m0/s1
InChIKeyBCIOHFGBXILZKR-YIKMNZTOSA-N
XLogP0.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 11180813
2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoic acid
CID 11375239
(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoic acid
CID 59833058
tert-butyl 2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 59833127
methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate
CID 59833165
tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59833204
Methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
CID 91275869
N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 123829385
(1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-3-carboxylic acid (3,3-dimethyl-butyl)-amide trifluoroacetate
CID 131736110
(1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 162442830
methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 162442835
methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 162696009

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate?
The IUPAC name of methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate (CID 59833170) is methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate is COC(=O)[C@H](CC(F)F)NC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C.
What is the InChIKey of methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate?
The InChIKey is BCIOHFGBXILZKR-YIKMNZTOSA-N. The full InChI is InChI=1S/C13H20F2N2O3/c1-13(2)6-5-16-10(9(6)13)11(18)17-7(4-8(14)15)12(19)20-3/h6-10,16H,4-5H2,1-3H3,(H,17,18)/t6-,7-,9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate?
methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate has a molecular weight of 290.31 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate is sourced from PubChem (CID 59833170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).