ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate

C27H34F2N2O4 — CID 69177270

IUPACethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(F)cc4F)CC32)cc1)OCC
InChIInChI=1S/C27H34F2N2O4/c1-3-33-25(27(32)34-4-2)13-18-5-9-21(10-6-18)35-12-11-30-26-22-16-31(17-23(22)26)15-19-7-8-20(28)14-24(19)29/h5-10,14,22-23,25-26,30H,3-4,11-13,15-17H2,1-2H3/t22?,23?,25-,26?/m0/s1
InChIKeySLFNWPOYXWXBSZ-YPRXUAMTSA-N
MW488.58 g/mol
LogP3.57
Rot. Bonds13

About ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate

ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 69177270) has the molecular formula C27H34F2N2O4 and a molecular weight of 488.58 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate
PubChem CID69177270
Molecular FormulaC27H34F2N2O4
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Nameethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(F)cc4F)CC32)cc1)OCC
InChIInChI=1S/C27H34F2N2O4/c1-3-33-25(27(32)34-4-2)13-18-5-9-21(10-6-18)35-12-11-30-26-22-16-31(17-23(22)26)15-19-7-8-20(28)14-24(19)29/h5-10,14,22-23,25-26,30H,3-4,11-13,15-17H2,1-2H3/t22?,23?,25-,26?/m0/s1
InChIKeySLFNWPOYXWXBSZ-YPRXUAMTSA-N
XLogP3.57
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 69176082
(2R)-2-ethoxy-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 69176069
(2S)-2-ethoxy-3-[4-[2-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 23658549
ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 24820993
ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 24821071
ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 69177318
ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 69176410
(2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 69177447
ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 69176932
ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 69176874
ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate
CID 87723749
ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 24821734

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate (CID 69177270) is ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(F)cc4F)CC32)cc1)OCC.
What is the InChIKey of ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is SLFNWPOYXWXBSZ-YPRXUAMTSA-N. The full InChI is InChI=1S/C27H34F2N2O4/c1-3-33-25(27(32)34-4-2)13-18-5-9-21(10-6-18)35-12-11-30-26-22-16-31(17-23(22)26)15-19-7-8-20(28)14-24(19)29/h5-10,14,22-23,25-26,30H,3-4,11-13,15-17H2,1-2H3/t22?,23?,25-,26?/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate?
ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 488.58 g/mol, XLogP of 3.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[2-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 69177270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).