ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate

C16H22FNO3 — CID 20817494

IUPACethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1CC1c1ccc(OCCCN)c(F)c1
InChIInChI=1S/C16H22FNO3/c1-2-20-16(19)10-12-8-13(12)11-4-5-15(14(17)9-11)21-7-3-6-18/h4-5,9,12-13H,2-3,6-8,10,18H2,1H3
InChIKeyUWZVFPCOAKXUJV-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.61
Rot. Bonds8

About ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate

ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate (PubChem CID 20817494) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate
PubChem CID20817494
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nameethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1CC1c1ccc(OCCCN)c(F)c1
InChIInChI=1S/C16H22FNO3/c1-2-20-16(19)10-12-8-13(12)11-4-5-15(14(17)9-11)21-7-3-6-18/h4-5,9,12-13H,2-3,6-8,10,18H2,1H3
InChIKeyUWZVFPCOAKXUJV-UHFFFAOYSA-N
XLogP2.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate?
The IUPAC name of ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate (CID 20817494) is ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate is CCOC(=O)CC1CC1c1ccc(OCCCN)c(F)c1.
What is the InChIKey of ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate?
The InChIKey is UWZVFPCOAKXUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-2-20-16(19)10-12-8-13(12)11-4-5-15(14(17)9-11)21-7-3-6-18/h4-5,9,12-13H,2-3,6-8,10,18H2,1H3.
What are the key properties of ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate?
ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate has a molecular weight of 295.35 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(3-aminopropoxy)-3-fluorophenyl]cyclopropyl]acetate is sourced from PubChem (CID 20817494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).