methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate

C16H21NO4 — CID 106955854

IUPACmethyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1OC1CCOC2(CCC2)C1
InChIInChI=1S/C16H21NO4/c1-19-15(18)13-9-11(17)3-4-14(13)21-12-5-8-20-16(10-12)6-2-7-16/h3-4,9,12H,2,5-8,10,17H2,1H3
InChIKeyPMOPOAAKORWVPE-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.54
Rot. Bonds3

About methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate

methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate (PubChem CID 106955854) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate
PubChem CID106955854
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1OC1CCOC2(CCC2)C1
InChIInChI=1S/C16H21NO4/c1-19-15(18)13-9-11(17)3-4-14(13)21-12-5-8-20-16(10-12)6-2-7-16/h3-4,9,12H,2,5-8,10,17H2,1H3
InChIKeyPMOPOAAKORWVPE-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'}

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Related Compounds

5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate
CID 79908727
3-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79904771
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 79905392
5-fluoro-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 115297905
6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate
CID 79909247
3-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
CID 79906115
2-amino-6-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 107341466
2-methyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79905115
3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile
CID 79905194
5-methoxy-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79898658
2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenecarbothioamide
CID 79905444
2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79904915

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate?
The IUPAC name of methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate (CID 106955854) is methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate.
What is the SMILES notation for methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate?
The canonical SMILES for methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate is COC(=O)c1cc(N)ccc1OC1CCOC2(CCC2)C1.
What is the InChIKey of methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate?
The InChIKey is PMOPOAAKORWVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-15(18)13-9-11(17)3-4-14(13)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 methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate?
methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate 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 methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate is sourced from PubChem (CID 106955854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).