4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid

C20H29NO4 — CID 135094667

IUPAC4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid
SMILESCO[C@@H]1CCC[C@]12CCCN(CCCOc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C20H29NO4/c1-24-18-5-2-10-20(18)11-3-12-21(15-20)13-4-14-25-17-8-6-16(7-9-17)19(22)23/h6-9,18H,2-5,10-15H2,1H3,(H,22,23)/t18-,20-/m1/s1
InChIKeyWINUJAPJZNPPSL-UYAOXDASSA-N
MW347.46 g/mol
LogP3.43
Rot. Bonds7

About 4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid

4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid (PubChem CID 135094667) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid
PubChem CID135094667
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid
SMILESCO[C@@H]1CCC[C@]12CCCN(CCCOc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C20H29NO4/c1-24-18-5-2-10-20(18)11-3-12-21(15-20)13-4-14-25-17-8-6-16(7-9-17)19(22)23/h6-9,18H,2-5,10-15H2,1H3,(H,22,23)/t18-,20-/m1/s1
InChIKeyWINUJAPJZNPPSL-UYAOXDASSA-N
XLogP3.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid (CID 135094667) is 4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid is CO[C@@H]1CCC[C@]12CCCN(CCCOc1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid?
The InChIKey is WINUJAPJZNPPSL-UYAOXDASSA-N. The full InChI is InChI=1S/C20H29NO4/c1-24-18-5-2-10-20(18)11-3-12-21(15-20)13-4-14-25-17-8-6-16(7-9-17)19(22)23/h6-9,18H,2-5,10-15H2,1H3,(H,22,23)/t18-,20-/m1/s1.
What are the key properties of 4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid?
4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid has a molecular weight of 347.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid is sourced from PubChem (CID 135094667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).