1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid

C24H34F5NO11S — CID 170444324

IUPAC1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)OCC1(C)OC2CCCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C2O1
InChIInChI=1S/C24H34F5NO11S/c1-21(2,3)41-20(33)30-11-6-5-9-14(30)18(32)37-12-22(4)39-15-10-7-8-13(16(15)40-22)17(31)38-19(23(25,26)27)24(28,29)42(34,35)36/h13-16,19H,5-12H2,1-4H3,(H,34,35,36)
InChIKeyBOVULSWXSUMBMN-UHFFFAOYSA-N
MW639.59 g/mol
LogP3.57
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 170444324) has the molecular formula C24H34F5NO11S and a molecular weight of 639.59 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid
PubChem CID170444324
Molecular FormulaC24H34F5NO11S
Molecular Weight639.59 g/mol
Exact Mass639.18
IUPAC Name1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)OCC1(C)OC2CCCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C2O1
InChIInChI=1S/C24H34F5NO11S/c1-21(2,3)41-20(33)30-11-6-5-9-14(30)18(32)37-12-22(4)39-15-10-7-8-13(16(15)40-22)17(31)38-19(23(25,26)27)24(28,29)42(34,35)36/h13-16,19H,5-12H2,1-4H3,(H,34,35,36)
InChIKeyBOVULSWXSUMBMN-UHFFFAOYSA-N
XLogP3.57
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.59
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid (CID 170444324) is 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid is CC(C)(C)OC(=O)N1CCCCC1C(=O)OCC1(C)OC2CCCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C2O1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is BOVULSWXSUMBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F5NO11S/c1-21(2,3)41-20(33)30-11-6-5-9-14(30)18(32)37-12-22(4)39-15-10-7-8-13(16(15)40-22)17(31)38-19(23(25,26)27)24(28,29)42(34,35)36/h13-16,19H,5-12H2,1-4H3,(H,34,35,36).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 639.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 170444324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).