(1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C25H30FNO6S — CID 118181482

IUPAC(1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCS(=O)c1ccc(CC(C)(C)NC[C@@H](O)COCc2cccc3c2O[C@@H]2[C@@H](C(=O)O)[C@H]32)cc1F
InChIInChI=1S/C25H30FNO6S/c1-25(2,10-14-7-8-19(34(3)31)18(26)9-14)27-11-16(28)13-32-12-15-5-4-6-17-20-21(24(29)30)23(20)33-22(15)17/h4-9,16,20-21,23,27-28H,10-13H2,1-3H3,(H,29,30)/t16-,20+,21+,23+,34?/m1/s1
InChIKeyKSABYJIJAYUICG-JUCKLUFNSA-N
MW491.58 g/mol
LogP2.61
Rot. Bonds11

About (1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

(1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 118181482) has the molecular formula C25H30FNO6S and a molecular weight of 491.58 g/mol. Its IUPAC name is (1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID118181482
Molecular FormulaC25H30FNO6S
Molecular Weight491.58 g/mol
Exact Mass491.18
IUPAC Name(1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCS(=O)c1ccc(CC(C)(C)NC[C@@H](O)COCc2cccc3c2O[C@@H]2[C@@H](C(=O)O)[C@H]32)cc1F
InChIInChI=1S/C25H30FNO6S/c1-25(2,10-14-7-8-19(34(3)31)18(26)9-14)27-11-16(28)13-32-12-15-5-4-6-17-20-21(24(29)30)23(20)33-22(15)17/h4-9,16,20-21,23,27-28H,10-13H2,1-3H3,(H,29,30)/t16-,20+,21+,23+,34?/m1/s1
InChIKeyKSABYJIJAYUICG-JUCKLUFNSA-N
XLogP2.61
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of (1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 118181482) is (1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is CS(=O)c1ccc(CC(C)(C)NC[C@@H](O)COCc2cccc3c2O[C@@H]2[C@@H](C(=O)O)[C@H]32)cc1F.
What is the InChIKey of (1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is KSABYJIJAYUICG-JUCKLUFNSA-N. The full InChI is InChI=1S/C25H30FNO6S/c1-25(2,10-14-7-8-19(34(3)31)18(26)9-14)27-11-16(28)13-32-12-15-5-4-6-17-20-21(24(29)30)23(20)33-22(15)17/h4-9,16,20-21,23,27-28H,10-13H2,1-3H3,(H,29,30)/t16-,20+,21+,23+,34?/m1/s1.
What are the key properties of (1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
(1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 491.58 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6bR)-3-[[(2R)-3-[[1-(3-fluoro-4-methylsulfinylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 118181482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).