(1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid

C27H33FN2O5S — CID 90130949

About (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid

(1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid (PubChem CID 90130949) has the molecular formula C27H33FN2O5S and a molecular weight of 516.64 g/mol. Its IUPAC name is (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid
• PubChem CID: 90130949
• Molecular Formula: C27H33FN2O5S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.21
• IUPAC Name: (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid
• SMILES: CC(C)(O)CN1CC[C@@H](Cc2cc(F)ccc2S(=O)Nc2ccc3c(c2C(=O)O)OC[C@]2(C)C[C@H]32)C1
• InChI: InChI=1S/C27H33FN2O5S/c1-26(2,33)14-30-9-8-16(13-30)10-17-11-18(28)4-7-22(17)36(34)29-21-6-5-19-20-12-27(20,3)15-35-24(19)23(21)25(31)32/h4-7,11,16,20,29,33H,8-10,12-15H2,1-3H3,(H,31,32)/t16-,20+,27-,36?/m0/s1
• InChIKey: ACFLEJKHOVOBJU-VMDVXCLBSA-N
• XLogP: 4.18
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid?

The IUPAC name of (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid (CID 90130949) is (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid.

What is the SMILES notation for (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid?

The canonical SMILES for (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid is CC(C)(O)CN1CC[C@@H](Cc2cc(F)ccc2S(=O)Nc2ccc3c(c2C(=O)O)OC[C@]2(C)C[C@H]32)C1.

What is the InChIKey of (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid?

The InChIKey is ACFLEJKHOVOBJU-VMDVXCLBSA-N. The full InChI is InChI=1S/C27H33FN2O5S/c1-26(2,33)14-30-9-8-16(13-30)10-17-11-18(28)4-7-22(17)36(34)29-21-6-5-19-20-12-27(20,3)15-35-24(19)23(21)25(31)32/h4-7,11,16,20,29,33H,8-10,12-15H2,1-3H3,(H,31,32)/t16-,20+,27-,36?/m0/s1.

What are the key properties of (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid?

(1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 516.64 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1aR,7bS)-5-[[4-fluoro-2-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]phenyl]sulfinylamino]-1a-methyl-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 90130949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).