4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid

C24H34N2O6 — CID 175966609

IUPAC4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1C1CCC(OC[C@@H]2NCC[C@@]23COCC(=O)N3)CC1
InChIInChI=1S/C24H34N2O6/c27-22-15-30-16-24(26-22)11-12-25-21(24)14-32-18-9-7-17(8-10-18)19-4-1-2-5-20(19)31-13-3-6-23(28)29/h1-2,4-5,17-18,21,25H,3,6-16H2,(H,26,27)(H,28,29)/t17?,18?,21-,24+/m0/s1
InChIKeyIGBSZRUDOSOAGS-QBEJEKAMSA-N
MW446.54 g/mol
LogP2.22
Rot. Bonds9

About 4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid

4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid (PubChem CID 175966609) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
PubChem CID175966609
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1C1CCC(OC[C@@H]2NCC[C@@]23COCC(=O)N3)CC1
InChIInChI=1S/C24H34N2O6/c27-22-15-30-16-24(26-22)11-12-25-21(24)14-32-18-9-7-17(8-10-18)19-4-1-2-5-20(19)31-13-3-6-23(28)29/h1-2,4-5,17-18,21,25H,3,6-16H2,(H,26,27)(H,28,29)/t17?,18?,21-,24+/m0/s1
InChIKeyIGBSZRUDOSOAGS-QBEJEKAMSA-N
XLogP2.22
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid (CID 175966609) is 4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1C1CCC(OC[C@@H]2NCC[C@@]23COCC(=O)N3)CC1.
What is the InChIKey of 4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid?
The InChIKey is IGBSZRUDOSOAGS-QBEJEKAMSA-N. The full InChI is InChI=1S/C24H34N2O6/c27-22-15-30-16-24(26-22)11-12-25-21(24)14-32-18-9-7-17(8-10-18)19-4-1-2-5-20(19)31-13-3-6-23(28)29/h1-2,4-5,17-18,21,25H,3,6-16H2,(H,26,27)(H,28,29)/t17?,18?,21-,24+/m0/s1.
What are the key properties of 4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid?
4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid has a molecular weight of 446.54 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid is sourced from PubChem (CID 175966609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).