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

C44H44F2N4O7 — CID 159995895

IUPACbenzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILES[2H]C([2H])(c1c[nH]c2cc(F)ccc12)[C@@H]1CC(OC(C)=O)CN1C(=O)OCc1ccccc1.[2H]C([2H])(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23FN2O4.C21H21FN2O3/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;22-16-6-7-19-15(11-23-20(19)9-16)8-17-10-18(25)12-24(17)21(26)27-13-14-4-2-1-3-5-14/h2-8,10,12,19-20,25H,9,11,13-14H2,1H3;1-7,9,11,17-18,23,25H,8,10,12-13H2/t19-,20?;17-,18+/m11/s1/i9D2;8D2
InChIKeyOHNOIHSWRYQSIN-HCLNMGDOSA-N
MW782.88 g/mol
LogP7.81
Rot. Bonds9

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

benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 159995895) has the molecular formula C44H44F2N4O7 and a molecular weight of 782.88 g/mol. Its IUPAC name is benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID159995895
Molecular FormulaC44H44F2N4O7
Molecular Weight782.88 g/mol
Exact Mass782.34
IUPAC Namebenzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILES[2H]C([2H])(c1c[nH]c2cc(F)ccc12)[C@@H]1CC(OC(C)=O)CN1C(=O)OCc1ccccc1.[2H]C([2H])(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23FN2O4.C21H21FN2O3/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;22-16-6-7-19-15(11-23-20(19)9-16)8-17-10-18(25)12-24(17)21(26)27-13-14-4-2-1-3-5-14/h2-8,10,12,19-20,25H,9,11,13-14H2,1H3;1-7,9,11,17-18,23,25H,8,10,12-13H2/t19-,20?;17-,18+/m11/s1/i9D2;8D2
InChIKeyOHNOIHSWRYQSIN-HCLNMGDOSA-N
XLogP7.81
TPSA137.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.88
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate (CID 159995895) is benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate is [2H]C([2H])(c1c[nH]c2cc(F)ccc12)[C@@H]1CC(OC(C)=O)CN1C(=O)OCc1ccccc1.[2H]C([2H])(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is OHNOIHSWRYQSIN-HCLNMGDOSA-N. The full InChI is InChI=1S/C23H23FN2O4.C21H21FN2O3/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;22-16-6-7-19-15(11-23-20(19)9-16)8-17-10-18(25)12-24(17)21(26)27-13-14-4-2-1-3-5-14/h2-8,10,12,19-20,25H,9,11,13-14H2,1H3;1-7,9,11,17-18,23,25H,8,10,12-13H2/t19-,20?;17-,18+/m11/s1/i9D2;8D2.
What are the key properties of benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 782.88 g/mol, XLogP of 7.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-acetyloxy-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[dideuterio-(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 159995895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).