3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid

C30H29Cl2FN2O4 — CID 151225404

IUPAC3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2[C@@H]3CC[C@H]2CC2(CC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C2)C3)c1
InChIInChI=1S/C30H29Cl2FN2O4/c31-22-2-1-3-23(32)26(22)27-21(28(39-34-27)16-4-5-16)15-38-20-13-30(14-20)11-18-7-8-19(12-30)35(18)25-10-17(29(36)37)6-9-24(25)33/h1-3,6,9-10,16,18-20H,4-5,7-8,11-15H2,(H,36,37)/t18-,19+,20?,30?
InChIKeyNNDUKHAXXWMMON-NRFGQBMSSA-N
MW571.48 g/mol
LogP7.86
Rot. Bonds7

About 3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid

3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid (PubChem CID 151225404) has the molecular formula C30H29Cl2FN2O4 and a molecular weight of 571.48 g/mol. Its IUPAC name is 3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid
PubChem CID151225404
Molecular FormulaC30H29Cl2FN2O4
Molecular Weight571.48 g/mol
Exact Mass570.15
IUPAC Name3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2[C@@H]3CC[C@H]2CC2(CC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C2)C3)c1
InChIInChI=1S/C30H29Cl2FN2O4/c31-22-2-1-3-23(32)26(22)27-21(28(39-34-27)16-4-5-16)15-38-20-13-30(14-20)11-18-7-8-19(12-30)35(18)25-10-17(29(36)37)6-9-24(25)33/h1-3,6,9-10,16,18-20H,4-5,7-8,11-15H2,(H,36,37)/t18-,19+,20?,30?
InChIKeyNNDUKHAXXWMMON-NRFGQBMSSA-N
XLogP7.86
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid with MolForge

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Related Compounds

3-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]benzoic acid
CID 146364155
6-[[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carbonyl]amino]pyridine-2-carboxylic acid
CID 146364255
4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid
CID 171357167
2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid
CID 130225202
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,5-difluorobenzoic acid
CID 139345279
2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde
CID 130225863
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 155297907
4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid
CID 130388860
(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134528969
4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid
CID 67985241
6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid
CID 177376456
2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 146364274

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid (CID 151225404) is 3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(N2[C@@H]3CC[C@H]2CC2(CC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C2)C3)c1.
What is the InChIKey of 3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid?
The InChIKey is NNDUKHAXXWMMON-NRFGQBMSSA-N. The full InChI is InChI=1S/C30H29Cl2FN2O4/c31-22-2-1-3-23(32)26(22)27-21(28(39-34-27)16-4-5-16)15-38-20-13-30(14-20)11-18-7-8-19(12-30)35(18)25-10-17(29(36)37)6-9-24(25)33/h1-3,6,9-10,16,18-20H,4-5,7-8,11-15H2,(H,36,37)/t18-,19+,20?,30?.
What are the key properties of 3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid?
3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid has a molecular weight of 571.48 g/mol, XLogP of 7.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 151225404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).