benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

C21H23FN2O2 — CID 66813256

IUPACbenzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1CC1CNc2cc(F)ccc21
InChIInChI=1S/C21H23FN2O2/c22-17-8-9-19-16(13-23-20(19)12-17)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16,18,23H,4,7,10-11,13-14H2/t16?,18-/m0/s1
InChIKeyHXHQWOWDJXWMCG-DAFXYXGESA-N
MW354.43 g/mol
LogP4.53
Rot. Bonds4

About benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 66813256) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID66813256
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Namebenzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1CC1CNc2cc(F)ccc21
InChIInChI=1S/C21H23FN2O2/c22-17-8-9-19-16(13-23-20(19)12-17)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16,18,23H,4,7,10-11,13-14H2/t16?,18-/m0/s1
InChIKeyHXHQWOWDJXWMCG-DAFXYXGESA-N
XLogP4.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 66813256) is benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1CC1CNc2cc(F)ccc21.
What is the InChIKey of benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is HXHQWOWDJXWMCG-DAFXYXGESA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-17-8-9-19-16(13-23-20(19)12-17)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16,18,23H,4,7,10-11,13-14H2/t16?,18-/m0/s1.
What are the key properties of benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66813256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).