4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid

C33H35FN2O6 — CID 174263213

IUPAC4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid
SMILESCC1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3CCCC(=O)O)c2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C33H35FN2O6/c1-22-18-33(21-41-20-29(37)35-33)28(36(22)32(40)42-19-23-9-3-2-4-10-23)17-25-13-7-15-27(31(25)34)26-14-6-5-11-24(26)12-8-16-30(38)39/h2-7,9-11,13-15,22,28H,8,12,16-21H2,1H3,(H,35,37)(H,38,39)
InChIKeyANVFPJSJRDNZRA-UHFFFAOYSA-N
MW574.65 g/mol
LogP5.13
Rot. Bonds9

About 4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid

4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid (PubChem CID 174263213) has the molecular formula C33H35FN2O6 and a molecular weight of 574.65 g/mol. Its IUPAC name is 4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid
PubChem CID174263213
Molecular FormulaC33H35FN2O6
Molecular Weight574.65 g/mol
Exact Mass574.25
IUPAC Name4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid
SMILESCC1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3CCCC(=O)O)c2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C33H35FN2O6/c1-22-18-33(21-41-20-29(37)35-33)28(36(22)32(40)42-19-23-9-3-2-4-10-23)17-25-13-7-15-27(31(25)34)26-14-6-5-11-24(26)12-8-16-30(38)39/h2-7,9-11,13-15,22,28H,8,12,16-21H2,1H3,(H,35,37)(H,38,39)
InChIKeyANVFPJSJRDNZRA-UHFFFAOYSA-N
XLogP5.13
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid with MolForge

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Related Compounds

5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid
CID 170605704
benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 174263306
benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 174263006
benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 170605691
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107705
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclopropanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107766
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107492
tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 176719321
methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate
CID 170605407
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
3-(2-methyl-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl)propanoic acid
CID 23252650
benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962266

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid (CID 174263213) is 4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid is CC1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3CCCC(=O)O)c2F)N1C(=O)OCc1ccccc1.
What is the InChIKey of 4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid?
The InChIKey is ANVFPJSJRDNZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O6/c1-22-18-33(21-41-20-29(37)35-33)28(36(22)32(40)42-19-23-9-3-2-4-10-23)17-25-13-7-15-27(31(25)34)26-14-6-5-11-24(26)12-8-16-30(38)39/h2-7,9-11,13-15,22,28H,8,12,16-21H2,1H3,(H,35,37)(H,38,39).
What are the key properties of 4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid?
4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid has a molecular weight of 574.65 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid is sourced from PubChem (CID 174263213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).