[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate

C21H24FNO5 — CID 67441214

IUPAC[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate
SMILESCN(CC(O)c1ccc(OC(=O)c2cccc(F)c2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H24FNO5/c1-21(2,3)28-20(26)23(4)13-18(24)14-8-10-17(11-9-14)27-19(25)15-6-5-7-16(22)12-15/h5-12,18,24H,13H2,1-4H3
InChIKeyYDCFWAFLDGBGCP-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.95
Rot. Bonds5

About [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate (PubChem CID 67441214) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate
PubChem CID67441214
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate
SMILESCN(CC(O)c1ccc(OC(=O)c2cccc(F)c2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H24FNO5/c1-21(2,3)28-20(26)23(4)13-18(24)14-8-10-17(11-9-14)27-19(25)15-6-5-7-16(22)12-15/h5-12,18,24H,13H2,1-4H3
InChIKeyYDCFWAFLDGBGCP-UHFFFAOYSA-N
XLogP3.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate
CID 67440875
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2-fluorophenyl)acetate
CID 67439101
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-phenylpropanoate
CID 67438948
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-methoxy-2-phenylacetate
CID 67440226
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate
CID 67439134
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate
CID 67439787
tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate
CID 86705525
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-cyclopentylpropanoate
CID 67439143
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate
CID 87402091
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate
CID 87401513
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 87401683

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate (CID 67441214) is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate is CN(CC(O)c1ccc(OC(=O)c2cccc(F)c2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate?
The InChIKey is YDCFWAFLDGBGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5/c1-21(2,3)28-20(26)23(4)13-18(24)14-8-10-17(11-9-14)27-19(25)15-6-5-7-16(22)12-15/h5-12,18,24H,13H2,1-4H3.
What are the key properties of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate?
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate has a molecular weight of 389.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 67441214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).