benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

C23H23FN2O4 — CID 58097598

IUPACbenzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](Cc2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H23FN2O4/c1-15(27)30-20-11-19(9-17-12-25-22-10-18(24)7-8-21(17)22)26(13-20)23(28)29-14-16-5-3-2-4-6-16/h2-8,10,12,19-20,25H,9,11,13-14H2,1H3/t19-,20+/m1/s1
InChIKeyYXOKYGDMIXMNHQ-UXHICEINSA-N
MW410.45 g/mol
LogP4.19
Rot. Bonds5

About benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 58097598) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID58097598
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Namebenzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](Cc2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H23FN2O4/c1-15(27)30-20-11-19(9-17-12-25-22-10-18(24)7-8-21(17)22)26(13-20)23(28)29-14-16-5-3-2-4-6-16/h2-8,10,12,19-20,25H,9,11,13-14H2,1H3/t19-,20+/m1/s1
InChIKeyYXOKYGDMIXMNHQ-UXHICEINSA-N
XLogP4.19
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 58097598) is benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is CC(=O)O[C@H]1C[C@@H](Cc2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is YXOKYGDMIXMNHQ-UXHICEINSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-15(27)30-20-11-19(9-17-12-25-22-10-18(24)7-8-21(17)22)26(13-20)23(28)29-14-16-5-3-2-4-6-16/h2-8,10,12,19-20,25H,9,11,13-14H2,1H3/t19-,20+/m1/s1.
What are the key properties of benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58097598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).