4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid

C16H21NO4 — CID 110159544

IUPAC4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid
SMILESCO[C@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@@]12CCCO2
InChIInChI=1S/C16H21NO4/c1-20-14-10-17(11-16(14)7-2-8-21-16)9-12-3-5-13(6-4-12)15(18)19/h3-6,14H,2,7-11H2,1H3,(H,18,19)/t14-,16-/m0/s1
InChIKeyOJBTZKWVPXIFCF-HOCLYGCPSA-N
MW291.35 g/mol
LogP1.76
Rot. Bonds4

About 4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid

4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid (PubChem CID 110159544) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid
PubChem CID110159544
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid
SMILESCO[C@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@@]12CCCO2
InChIInChI=1S/C16H21NO4/c1-20-14-10-17(11-16(14)7-2-8-21-16)9-12-3-5-13(6-4-12)15(18)19/h3-6,14H,2,7-11H2,1H3,(H,18,19)/t14-,16-/m0/s1
InChIKeyOJBTZKWVPXIFCF-HOCLYGCPSA-N
XLogP1.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid with MolForge

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Related Compounds

(5S,6S)-6-methoxy-8-[(2-methoxypyrimidin-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 110156248
N-(4-acetamidophenyl)-2-(6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)acetamide
CID 110167305
2-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-1-pyrrolidin-1-ylethanone
CID 110156101
1-[4-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonane-7-carbonyl]piperidin-1-yl]ethanone
CID 110156724
methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate
CID 164690954
N-(3-chloro-4-methoxyphenyl)-2-[(5R,6R)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide
CID 125013799
N-(2-methoxy-5-methylphenyl)-2-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]acetamide
CID 125002684
N-(2-methoxy-5-methylphenyl)-2-[(5R,6R)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]acetamide
CID 125002685
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 107393386
1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 110156977
1-(2,3-dihydroindol-1-yl)-2-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 124939634
1-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone
CID 110156307

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid (CID 110159544) is 4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid is CO[C@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@@]12CCCO2.
What is the InChIKey of 4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid?
The InChIKey is OJBTZKWVPXIFCF-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-14-10-17(11-16(14)7-2-8-21-16)9-12-3-5-13(6-4-12)15(18)19/h3-6,14H,2,7-11H2,1H3,(H,18,19)/t14-,16-/m0/s1.
What are the key properties of 4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid?
4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid is sourced from PubChem (CID 110159544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).