2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate

C15H18FNO4 — CID 79908761

IUPAC2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OC2CCOC3(CCOC3)C2)ccc1F
InChIInChI=1S/C15H18FNO4/c16-12-2-1-10(7-13(12)17)14(18)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9,17H2
InChIKeyJOVWWNYDLYUGDN-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.90
Rot. Bonds2

About 2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate

2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate (PubChem CID 79908761) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate
PubChem CID79908761
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OC2CCOC3(CCOC3)C2)ccc1F
InChIInChI=1S/C15H18FNO4/c16-12-2-1-10(7-13(12)17)14(18)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9,17H2
InChIKeyJOVWWNYDLYUGDN-UHFFFAOYSA-N
XLogP1.90
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dioxaspiro[4.5]decan-9-yl 5-amino-2-fluorobenzoate
CID 79909001
oxetan-3-yl 3-amino-4-fluorobenzoate
CID 115669798
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79900845
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid
CID 107690082
2,6-dioxaspiro[4.5]decan-9-yl 2-(2-aminophenyl)acetate
CID 79908757
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 107077160
1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone
CID 79901655
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-2-fluorobenzoic acid
CID 107675399
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-fluoro-2-methylaniline
CID 114415938
9-(3-bromo-4-fluorophenoxy)-2,6-dioxaspiro[4.5]decane
CID 83231233

Frequently Asked Questions

What is the IUPAC name of 2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate?
The IUPAC name of 2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate (CID 79908761) is 2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate.
What is the SMILES notation for 2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate?
The canonical SMILES for 2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate is Nc1cc(C(=O)OC2CCOC3(CCOC3)C2)ccc1F.
What is the InChIKey of 2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate?
The InChIKey is JOVWWNYDLYUGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c16-12-2-1-10(7-13(12)17)14(18)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9,17H2.
What are the key properties of 2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate?
2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate has a molecular weight of 295.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 79908761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).