(2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate

C15H20FNO3 — CID 114623752

IUPAC(2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(N)cc2F)C(C)(C)O1
InChIInChI=1S/C15H20FNO3/c1-14(2)8-12(15(3,4)20-14)19-13(18)10-6-5-9(17)7-11(10)16/h5-7,12H,8,17H2,1-4H3
InChIKeyRGYVJFNJDOJKQT-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.91
Rot. Bonds2

About (2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate

(2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate (PubChem CID 114623752) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is (2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate.

Molecular Properties

Compound Name(2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate
PubChem CID114623752
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name(2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(N)cc2F)C(C)(C)O1
InChIInChI=1S/C15H20FNO3/c1-14(2)8-12(15(3,4)20-14)19-13(18)10-6-5-9(17)7-11(10)16/h5-7,12H,8,17H2,1-4H3
InChIKeyRGYVJFNJDOJKQT-UHFFFAOYSA-N
XLogP2.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzocaine
CID 2337
Procaine
CID 4914
Butyl 4-aminobenzoate
CID 2482
Butacaine
CID 2480
Risocaine
CID 7174
Isobutamben
CID 7176
Methyl 4-aminobenzoate
CID 12082
Trimethylene glycol di-p-aminobenzoate
CID 93312
Benzocaine Hydrochloride
CID 10214462
2,3-Dihydroxypropyl 4-aminobenzoate
CID 8692
Propan-2-yl 4-aminobenzoate
CID 87470
Octyl p-aminobenzoate
CID 26629

Frequently Asked Questions

What is the IUPAC name of (2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate?
The IUPAC name of (2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate (CID 114623752) is (2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate.
What is the SMILES notation for (2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate?
The canonical SMILES for (2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate is CC1(C)CC(OC(=O)c2ccc(N)cc2F)C(C)(C)O1.
What is the InChIKey of (2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate?
The InChIKey is RGYVJFNJDOJKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-14(2)8-12(15(3,4)20-14)19-13(18)10-6-5-9(17)7-11(10)16/h5-7,12H,8,17H2,1-4H3.
What are the key properties of (2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate?
(2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate has a molecular weight of 281.33 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,5-tetramethyloxolan-3-yl) 4-amino-2-fluorobenzoate is sourced from PubChem (CID 114623752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).