2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate

C21H32FNO2 — CID 56596096

IUPAC2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate
SMILESCCCC(=O)OCCNC(CC(C)C)C1(c2ccccc2F)CCC1
InChIInChI=1S/C21H32FNO2/c1-4-8-20(24)25-14-13-23-19(15-16(2)3)21(11-7-12-21)17-9-5-6-10-18(17)22/h5-6,9-10,16,19,23H,4,7-8,11-15H2,1-3H3
InChIKeyVNIXOZQTYZSHNK-UHFFFAOYSA-N
MW349.49 g/mol
LogP4.59
Rot. Bonds10

About 2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate

2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate (PubChem CID 56596096) has the molecular formula C21H32FNO2 and a molecular weight of 349.49 g/mol. Its IUPAC name is 2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate.

Molecular Properties

Compound Name2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate
PubChem CID56596096
Molecular FormulaC21H32FNO2
Molecular Weight349.49 g/mol
Exact Mass349.24
IUPAC Name2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate
SMILESCCCC(=O)OCCNC(CC(C)C)C1(c2ccccc2F)CCC1
InChIInChI=1S/C21H32FNO2/c1-4-8-20(24)25-14-13-23-19(15-16(2)3)21(11-7-12-21)17-9-5-6-10-18(17)22/h5-6,9-10,16,19,23H,4,7-8,11-15H2,1-3H3
InChIKeyVNIXOZQTYZSHNK-UHFFFAOYSA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate?
The IUPAC name of 2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate (CID 56596096) is 2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate.
What is the SMILES notation for 2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate?
The canonical SMILES for 2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate is CCCC(=O)OCCNC(CC(C)C)C1(c2ccccc2F)CCC1.
What is the InChIKey of 2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate?
The InChIKey is VNIXOZQTYZSHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO2/c1-4-8-20(24)25-14-13-23-19(15-16(2)3)21(11-7-12-21)17-9-5-6-10-18(17)22/h5-6,9-10,16,19,23H,4,7-8,11-15H2,1-3H3.
What are the key properties of 2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate?
2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate has a molecular weight of 349.49 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(2-fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate is sourced from PubChem (CID 56596096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).