5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate

C16H21NO4 — CID 79908727

IUPAC5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate
SMILESCOc1ccc(N)cc1C(=O)OC1CCOC2(CCC2)C1
InChIInChI=1S/C16H21NO4/c1-19-14-4-3-11(17)9-13(14)15(18)21-12-5-8-20-16(10-12)6-2-7-16/h3-4,9,12H,2,5-8,10,17H2,1H3
InChIKeyCQNDTDBGGIIKBZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.54
Rot. Bonds3

About 5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate

5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate (PubChem CID 79908727) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate.

Molecular Properties

Compound Name5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate
PubChem CID79908727
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate
SMILESCOc1ccc(N)cc1C(=O)OC1CCOC2(CCC2)C1
InChIInChI=1S/C16H21NO4/c1-19-14-4-3-11(17)9-13(14)15(18)21-12-5-8-20-16(10-12)6-2-7-16/h3-4,9,12H,2,5-8,10,17H2,1H3
InChIKeyCQNDTDBGGIIKBZ-UHFFFAOYSA-N
XLogP2.54
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate with MolForge

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Related Compounds

methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate
CID 106955854
6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate
CID 79909247
3-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79904771
2,6-dioxaspiro[4.5]decan-9-yl 5-amino-2-fluorobenzoate
CID 79909001
6-oxaspiro[4.5]decan-9-yl 4-amino-1-methylpyrrole-2-carboxylate
CID 79912174
3-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
CID 79906115
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 79905392
5-methoxy-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79898658
(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116602799
2-amino-6-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 107341466
5-fluoro-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 115297905
1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate
CID 79908990

Frequently Asked Questions

What is the IUPAC name of 5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate?
The IUPAC name of 5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate (CID 79908727) is 5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate.
What is the SMILES notation for 5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate?
The canonical SMILES for 5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate is COc1ccc(N)cc1C(=O)OC1CCOC2(CCC2)C1.
What is the InChIKey of 5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate?
The InChIKey is CQNDTDBGGIIKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-14-4-3-11(17)9-13(14)15(18)21-12-5-8-20-16(10-12)6-2-7-16/h3-4,9,12H,2,5-8,10,17H2,1H3.
What are the key properties of 5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate?
5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate has a molecular weight of 291.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate is sourced from PubChem (CID 79908727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).