[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate

C28H35FN2O6 — CID 70104530

About [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate

[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate (PubChem CID 70104530) has the molecular formula C28H35FN2O6 and a molecular weight of 514.59 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate
• PubChem CID: 70104530
• Molecular Formula: C28H35FN2O6
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.25
• IUPAC Name: [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](OC(=O)O)[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C28H35FN2O6/c1-3-5-12-30(13-6-4-2)25(32)17-31-16-22(19-10-11-23-24(15-19)36-18-35-23)27(37-28(33)34)26(31)20-8-7-9-21(29)14-20/h7-11,14-15,22,26-27H,3-6,12-13,16-18H2,1-2H3,(H,33,34)/t22-,26-,27+/m1/s1
• InChIKey: CASSQUZJKKULFI-XCRWMPKNSA-N
• XLogP: 5.19
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate?

The IUPAC name of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate (CID 70104530) is [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate.

What is the SMILES notation for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate?

The canonical SMILES for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](OC(=O)O)[C@H]1c1cccc(F)c1.

What is the InChIKey of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate?

The InChIKey is CASSQUZJKKULFI-XCRWMPKNSA-N. The full InChI is InChI=1S/C28H35FN2O6/c1-3-5-12-30(13-6-4-2)25(32)17-31-16-22(19-10-11-23-24(15-19)36-18-35-23)27(37-28(33)34)26(31)20-8-7-9-21(29)14-20/h7-11,14-15,22,26-27H,3-6,12-13,16-18H2,1-2H3,(H,33,34)/t22-,26-,27+/m1/s1.

What are the key properties of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate?

[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate has a molecular weight of 514.59 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70104530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).