[3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid

C17H24FNO5 — CID 54049007

IUPAC[3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid
SMILESCOC(COC(=O)C(C)(C)C)CN(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H24FNO5/c1-17(2,3)15(20)24-11-14(23-4)10-19(16(21)22)9-12-5-7-13(18)8-6-12/h5-8,14H,9-11H2,1-4H3,(H,21,22)
InChIKeyLROHITRFEDMUCL-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.91
Rot. Bonds7

About [3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid

[3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid (PubChem CID 54049007) has the molecular formula C17H24FNO5 and a molecular weight of 341.38 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid
PubChem CID54049007
Molecular FormulaC17H24FNO5
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name[3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid
SMILESCOC(COC(=O)C(C)(C)C)CN(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H24FNO5/c1-17(2,3)15(20)24-11-14(23-4)10-19(16(21)22)9-12-5-7-13(18)8-6-12/h5-8,14H,9-11H2,1-4H3,(H,21,22)
InChIKeyLROHITRFEDMUCL-UHFFFAOYSA-N
XLogP2.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid?
The IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid (CID 54049007) is [3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid.
What is the SMILES notation for [3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid?
The canonical SMILES for [3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid is COC(COC(=O)C(C)(C)C)CN(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of [3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid?
The InChIKey is LROHITRFEDMUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO5/c1-17(2,3)15(20)24-11-14(23-4)10-19(16(21)22)9-12-5-7-13(18)8-6-12/h5-8,14H,9-11H2,1-4H3,(H,21,22).
What are the key properties of [3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid?
[3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid has a molecular weight of 341.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 54049007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).