3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid

C25H35FN2O6 — CID 170605595

IUPAC3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid
SMILESCN1CCCC2(COCC(=O)N2)C1COC1CCC(c2cccc(F)c2OCCC(=O)O)CC1
InChIInChI=1S/C25H35FN2O6/c1-28-12-3-11-25(16-32-15-22(29)27-25)21(28)14-34-18-8-6-17(7-9-18)19-4-2-5-20(26)24(19)33-13-10-23(30)31/h2,4-5,17-18,21H,3,6-16H2,1H3,(H,27,29)(H,30,31)
InChIKeyFNPQBITVHAPZFA-UHFFFAOYSA-N
MW478.56 g/mol
LogP2.70
Rot. Bonds8

About 3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid

3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid (PubChem CID 170605595) has the molecular formula C25H35FN2O6 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid
PubChem CID170605595
Molecular FormulaC25H35FN2O6
Molecular Weight478.56 g/mol
Exact Mass478.25
IUPAC Name3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid
SMILESCN1CCCC2(COCC(=O)N2)C1COC1CCC(c2cccc(F)c2OCCC(=O)O)CC1
InChIInChI=1S/C25H35FN2O6/c1-28-12-3-11-25(16-32-15-22(29)27-25)21(28)14-34-18-8-6-17(7-9-18)19-4-2-5-20(26)24(19)33-13-10-23(30)31/h2,4-5,17-18,21H,3,6-16H2,1H3,(H,27,29)(H,30,31)
InChIKeyFNPQBITVHAPZFA-UHFFFAOYSA-N
XLogP2.70
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate
CID 170605651
7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid
CID 175966522
4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
CID 175966609
(1S,5R)-N-ethyl-7-oxo-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107713
N-ethyl-7-oxo-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107406
4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
CID 175966459
2,3-dimethyl-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107543
7-[(4-phenylcyclohexyl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecan-2-one
CID 166107536
4-[3-fluoro-2-(2-fluoroethoxy)phenyl]-1-methylpiperidine
CID 58103909
tert-butyl (1R,5S)-1-[[4-[2-[(E)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-yl]oxyphenyl]cyclohexyl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 175966514
2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid
CID 175966518
(3R,6R,7S)-N-ethyl-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 166107524

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid?
The IUPAC name of 3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid (CID 170605595) is 3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid is CN1CCCC2(COCC(=O)N2)C1COC1CCC(c2cccc(F)c2OCCC(=O)O)CC1.
What is the InChIKey of 3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid?
The InChIKey is FNPQBITVHAPZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O6/c1-28-12-3-11-25(16-32-15-22(29)27-25)21(28)14-34-18-8-6-17(7-9-18)19-4-2-5-20(26)24(19)33-13-10-23(30)31/h2,4-5,17-18,21H,3,6-16H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid?
3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid has a molecular weight of 478.56 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid is sourced from PubChem (CID 170605595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).