[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate

C29H33NO7S — CID 69354581

IUPAC[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1
InChIInChI=1S/C29H33NO7S/c1-2-8-23-21-25(36-24-10-4-3-5-11-24)15-18-27(23)35-20-7-9-22-13-16-26(17-14-22)38(33,34)30-19-6-12-28(30)37-29(31)32/h3-5,10-11,13-18,21,28H,2,6-9,12,19-20H2,1H3,(H,31,32)/t28-/m1/s1
InChIKeyPGBFNMTZOLJEHM-MUUNZHRXSA-N
MW539.65 g/mol
LogP6.25
Rot. Bonds12

About [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate

[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69354581) has the molecular formula C29H33NO7S and a molecular weight of 539.65 g/mol. Its IUPAC name is [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
PubChem CID69354581
Molecular FormulaC29H33NO7S
Molecular Weight539.65 g/mol
Exact Mass539.20
IUPAC Name[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1
InChIInChI=1S/C29H33NO7S/c1-2-8-23-21-25(36-24-10-4-3-5-11-24)15-18-27(23)35-20-7-9-22-13-16-26(17-14-22)38(33,34)30-19-6-12-28(30)37-29(31)32/h3-5,10-11,13-18,21,28H,2,6-9,12,19-20H2,1H3,(H,31,32)/t28-/m1/s1
InChIKeyPGBFNMTZOLJEHM-MUUNZHRXSA-N
XLogP6.25
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (CID 69354581) is [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is CCCc1cc(Oc2ccccc2)ccc1OCCCc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1.
What is the InChIKey of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is PGBFNMTZOLJEHM-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33NO7S/c1-2-8-23-21-25(36-24-10-4-3-5-11-24)15-18-27(23)35-20-7-9-22-13-16-26(17-14-22)38(33,34)30-19-6-12-28(30)37-29(31)32/h3-5,10-11,13-18,21,28H,2,6-9,12,19-20H2,1H3,(H,31,32)/t28-/m1/s1.
What are the key properties of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 539.65 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69354581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).