(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate

C21H27F2NO3 — CID 91326372

IUPAC(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
SMILESCN1CC2C(COC(=O)[C@](O)(c3ccccc3)[C@H]3CCCC(F)(F)C3)C2C1
InChIInChI=1S/C21H27F2NO3/c1-24-11-16-17(12-24)18(16)13-27-19(25)21(26,14-6-3-2-4-7-14)15-8-5-9-20(22,23)10-15/h2-4,6-7,15-18,26H,5,8-13H2,1H3/t15-,16?,17?,18?,21-/m0/s1
InChIKeyKBCKRAMMCOVKNI-RPUXOPCISA-N
MW379.45 g/mol
LogP3.05
Rot. Bonds5

About (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate

(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate (PubChem CID 91326372) has the molecular formula C21H27F2NO3 and a molecular weight of 379.45 g/mol. Its IUPAC name is (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
PubChem CID91326372
Molecular FormulaC21H27F2NO3
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
SMILESCN1CC2C(COC(=O)[C@](O)(c3ccccc3)[C@H]3CCCC(F)(F)C3)C2C1
InChIInChI=1S/C21H27F2NO3/c1-24-11-16-17(12-24)18(16)13-27-19(25)21(26,14-6-3-2-4-7-14)15-8-5-9-20(22,23)10-15/h2-4,6-7,15-18,26H,5,8-13H2,1H3/t15-,16?,17?,18?,21-/m0/s1
InChIKeyKBCKRAMMCOVKNI-RPUXOPCISA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 25031749
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 57463267
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463266
[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463331
[(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 16718162
3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463345
4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25006439
3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463343
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
3-(2-methyl-3-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25002556

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate (CID 91326372) is (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate is CN1CC2C(COC(=O)[C@](O)(c3ccccc3)[C@H]3CCCC(F)(F)C3)C2C1.
What is the InChIKey of (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate?
The InChIKey is KBCKRAMMCOVKNI-RPUXOPCISA-N. The full InChI is InChI=1S/C21H27F2NO3/c1-24-11-16-17(12-24)18(16)13-27-19(25)21(26,14-6-3-2-4-7-14)15-8-5-9-20(22,23)10-15/h2-4,6-7,15-18,26H,5,8-13H2,1H3/t15-,16?,17?,18?,21-/m0/s1.
What are the key properties of (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate?
(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate has a molecular weight of 379.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 91326372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).