ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate

C21H30FNO5 — CID 20817486

IUPACethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1CC1c1ccc(OCCCNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C21H30FNO5/c1-5-26-19(24)13-15-11-16(15)14-7-8-18(17(22)12-14)27-10-6-9-23-20(25)28-21(2,3)4/h7-8,12,15-16H,5-6,9-11,13H2,1-4H3,(H,23,25)
InChIKeyGVEPZOYMRYOKHU-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.18
Rot. Bonds9

About ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate

ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate (PubChem CID 20817486) has the molecular formula C21H30FNO5 and a molecular weight of 395.47 g/mol. Its IUPAC name is ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate
PubChem CID20817486
Molecular FormulaC21H30FNO5
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Nameethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1CC1c1ccc(OCCCNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C21H30FNO5/c1-5-26-19(24)13-15-11-16(15)14-7-8-18(17(22)12-14)27-10-6-9-23-20(25)28-21(2,3)4/h7-8,12,15-16H,5-6,9-11,13H2,1-4H3,(H,23,25)
InChIKeyGVEPZOYMRYOKHU-UHFFFAOYSA-N
XLogP4.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate?
The IUPAC name of ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate (CID 20817486) is ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate?
The canonical SMILES for ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate is CCOC(=O)CC1CC1c1ccc(OCCCNC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate?
The InChIKey is GVEPZOYMRYOKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO5/c1-5-26-19(24)13-15-11-16(15)14-7-8-18(17(22)12-14)27-10-6-9-23-20(25)28-21(2,3)4/h7-8,12,15-16H,5-6,9-11,13H2,1-4H3,(H,23,25).
What are the key properties of ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate?
ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate has a molecular weight of 395.47 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetate is sourced from PubChem (CID 20817486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).