(1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C34H37FO3 — CID 58380225

IUPAC(1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@]3(CC4)[C@H](C)[C@H]3C(=O)O)cc2[C@H]2CCCC2(C)C)c1
InChIInChI=1S/C34H37FO3/c1-20-7-12-30(35)27(16-20)25-11-8-22(17-26(25)28-6-5-14-33(28,3)4)19-38-24-10-9-23-13-15-34(29(23)18-24)21(2)31(34)32(36)37/h7-12,16-18,21,28,31H,5-6,13-15,19H2,1-4H3,(H,36,37)/t21-,28-,31+,34-/m1/s1
InChIKeyMAUHYYZJYOHQOR-OWPNUZSVSA-N
MW512.67 g/mol
LogP8.21
Rot. Bonds6

About (1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

(1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58380225) has the molecular formula C34H37FO3 and a molecular weight of 512.67 g/mol. Its IUPAC name is (1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
PubChem CID58380225
Molecular FormulaC34H37FO3
Molecular Weight512.67 g/mol
Exact Mass512.27
IUPAC Name(1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@]3(CC4)[C@H](C)[C@H]3C(=O)O)cc2[C@H]2CCCC2(C)C)c1
InChIInChI=1S/C34H37FO3/c1-20-7-12-30(35)27(16-20)25-11-8-22(17-26(25)28-6-5-14-33(28,3)4)19-38-24-10-9-23-13-15-34(29(23)18-24)21(2)31(34)32(36)37/h7-12,16-18,21,28,31H,5-6,13-15,19H2,1-4H3,(H,36,37)/t21-,28-,31+,34-/m1/s1
InChIKeyMAUHYYZJYOHQOR-OWPNUZSVSA-N
XLogP8.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid with MolForge

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Related Compounds

(1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 123702885
(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
CID 58380050
(1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
CID 58380027
(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
CID 58380374
(1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977202
(1'S,3R)-5-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 45377308
methyl (1'S,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'S,4S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'R,4S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'S,4R)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'R,4R)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;molecular hydrogen
CID 157415142
6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbaldehyde
CID 143977393
(1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
CID 58380035
(2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 59590929
(1'R,3'S,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977426
methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 76548484

Frequently Asked Questions

What is the IUPAC name of (1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 58380225) is (1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is Cc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@]3(CC4)[C@H](C)[C@H]3C(=O)O)cc2[C@H]2CCCC2(C)C)c1.
What is the InChIKey of (1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is MAUHYYZJYOHQOR-OWPNUZSVSA-N. The full InChI is InChI=1S/C34H37FO3/c1-20-7-12-30(35)27(16-20)25-11-8-22(17-26(25)28-6-5-14-33(28,3)4)19-38-24-10-9-23-13-15-34(29(23)18-24)21(2)31(34)32(36)37/h7-12,16-18,21,28,31H,5-6,13-15,19H2,1-4H3,(H,36,37)/t21-,28-,31+,34-/m1/s1.
What are the key properties of (1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
(1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 512.67 g/mol, XLogP of 8.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58380225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).