2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid

C24H29NO4 — CID 54151733

IUPAC2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid
SMILESCOc1ccc(C(C)C(=O)O)cc1C1COC2(CCCNC2c2ccccc2)C1
InChIInChI=1S/C24H29NO4/c1-16(23(26)27)18-9-10-21(28-2)20(13-18)19-14-24(29-15-19)11-6-12-25-22(24)17-7-4-3-5-8-17/h3-5,7-10,13,16,19,22,25H,6,11-12,14-15H2,1-2H3,(H,26,27)
InChIKeyOIFKRHJFZWTCKV-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.25
Rot. Bonds5

About 2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid

2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid (PubChem CID 54151733) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid
PubChem CID54151733
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid
SMILESCOc1ccc(C(C)C(=O)O)cc1C1COC2(CCCNC2c2ccccc2)C1
InChIInChI=1S/C24H29NO4/c1-16(23(26)27)18-9-10-21(28-2)20(13-18)19-14-24(29-15-19)11-6-12-25-22(24)17-7-4-3-5-8-17/h3-5,7-10,13,16,19,22,25H,6,11-12,14-15H2,1-2H3,(H,26,27)
InChIKeyOIFKRHJFZWTCKV-UHFFFAOYSA-N
XLogP4.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid?
The IUPAC name of 2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid (CID 54151733) is 2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid is COc1ccc(C(C)C(=O)O)cc1C1COC2(CCCNC2c2ccccc2)C1.
What is the InChIKey of 2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid?
The InChIKey is OIFKRHJFZWTCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-16(23(26)27)18-9-10-21(28-2)20(13-18)19-14-24(29-15-19)11-6-12-25-22(24)17-7-4-3-5-8-17/h3-5,7-10,13,16,19,22,25H,6,11-12,14-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid?
2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid has a molecular weight of 395.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 54151733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).