ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H30FN3O3 — CID 71724867

IUPACethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@H]2CC[C@H]1CC(CN1CC[C@H](N3C(=O)Cc4cc(F)ccc43)C1)C2
InChIInChI=1S/C23H30FN3O3/c1-2-30-23(29)26-18-4-5-19(26)10-15(9-18)13-25-8-7-20(14-25)27-21-6-3-17(24)11-16(21)12-22(27)28/h3,6,11,15,18-20H,2,4-5,7-10,12-14H2,1H3/t18-,19-,20-/m0/s1
InChIKeyCIIWSXOGEFXWSB-UFYCRDLUSA-N
MW415.51 g/mol
LogP3.19
Rot. Bonds4

About ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71724867) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71724867
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Nameethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@H]2CC[C@H]1CC(CN1CC[C@H](N3C(=O)Cc4cc(F)ccc43)C1)C2
InChIInChI=1S/C23H30FN3O3/c1-2-30-23(29)26-18-4-5-19(26)10-15(9-18)13-25-8-7-20(14-25)27-21-6-3-17(24)11-16(21)12-22(27)28/h3,6,11,15,18-20H,2,4-5,7-10,12-14H2,1H3/t18-,19-,20-/m0/s1
InChIKeyCIIWSXOGEFXWSB-UFYCRDLUSA-N
XLogP3.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71724867) is ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@H]2CC[C@H]1CC(CN1CC[C@H](N3C(=O)Cc4cc(F)ccc43)C1)C2.
What is the InChIKey of ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CIIWSXOGEFXWSB-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-2-30-23(29)26-18-4-5-19(26)10-15(9-18)13-25-8-7-20(14-25)27-21-6-3-17(24)11-16(21)12-22(27)28/h3,6,11,15,18-20H,2,4-5,7-10,12-14H2,1H3/t18-,19-,20-/m0/s1.
What are the key properties of ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71724867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).