[3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate

C19H30FNO3 — CID 42682196

IUPAC[3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCC(C)C)Cc1ccccc1F
InChIInChI=1S/C19H30FNO3/c1-4-7-19(23)24-14-17(22)13-21(11-10-15(2)3)12-16-8-5-6-9-18(16)20/h5-6,8-9,15,17,22H,4,7,10-14H2,1-3H3
InChIKeyQWHSQWCDJTWPFM-UHFFFAOYSA-N
MW339.45 g/mol
LogP3.38
Rot. Bonds11

About [3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate

[3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate (PubChem CID 42682196) has the molecular formula C19H30FNO3 and a molecular weight of 339.45 g/mol. Its IUPAC name is [3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate
PubChem CID42682196
Molecular FormulaC19H30FNO3
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC Name[3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCC(C)C)Cc1ccccc1F
InChIInChI=1S/C19H30FNO3/c1-4-7-19(23)24-14-17(22)13-21(11-10-15(2)3)12-16-8-5-6-9-18(16)20/h5-6,8-9,15,17,22H,4,7,10-14H2,1-3H3
InChIKeyQWHSQWCDJTWPFM-UHFFFAOYSA-N
XLogP3.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate (CID 42682196) is [3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(CCC(C)C)Cc1ccccc1F.
What is the InChIKey of [3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate?
The InChIKey is QWHSQWCDJTWPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FNO3/c1-4-7-19(23)24-14-17(22)13-21(11-10-15(2)3)12-16-8-5-6-9-18(16)20/h5-6,8-9,15,17,22H,4,7,10-14H2,1-3H3.
What are the key properties of [3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate?
[3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate has a molecular weight of 339.45 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 42682196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).