ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate

C15H17F2NO4 — CID 139293227

IUPACethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate
SMILESCCOC(=O)C(O)(O)C1NC[C@@]2(c3cc(F)cc(F)c3)C[C@@H]12
InChIInChI=1S/C15H17F2NO4/c1-2-22-13(19)15(20,21)12-11-6-14(11,7-18-12)8-3-9(16)5-10(17)4-8/h3-5,11-12,18,20-21H,2,6-7H2,1H3/t11-,12?,14+/m0/s1
InChIKeyXQQGAFQMJYUWAP-HFUMIRBISA-N
MW313.30 g/mol
LogP0.44
Rot. Bonds4

About ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate

ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate (PubChem CID 139293227) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate
PubChem CID139293227
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Nameethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate
SMILESCCOC(=O)C(O)(O)C1NC[C@@]2(c3cc(F)cc(F)c3)C[C@@H]12
InChIInChI=1S/C15H17F2NO4/c1-2-22-13(19)15(20,21)12-11-6-14(11,7-18-12)8-3-9(16)5-10(17)4-8/h3-5,11-12,18,20-21H,2,6-7H2,1H3/t11-,12?,14+/m0/s1
InChIKeyXQQGAFQMJYUWAP-HFUMIRBISA-N
XLogP0.44
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate?
The IUPAC name of ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate (CID 139293227) is ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate.
What is the SMILES notation for ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate?
The canonical SMILES for ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate is CCOC(=O)C(O)(O)C1NC[C@@]2(c3cc(F)cc(F)c3)C[C@@H]12.
What is the InChIKey of ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate?
The InChIKey is XQQGAFQMJYUWAP-HFUMIRBISA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-2-22-13(19)15(20,21)12-11-6-14(11,7-18-12)8-3-9(16)5-10(17)4-8/h3-5,11-12,18,20-21H,2,6-7H2,1H3/t11-,12?,14+/m0/s1.
What are the key properties of ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate?
ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate has a molecular weight of 313.30 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate is sourced from PubChem (CID 139293227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).