benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate

C21H19FN2O4 — CID 58097618

IUPACbenzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H19FN2O4/c22-14-6-7-16-17(10-23-18(16)8-14)20(26)19-9-15(25)11-24(19)21(27)28-12-13-4-2-1-3-5-13/h1-8,10,15,19,23,25H,9,11-12H2/t15-,19-/m0/s1
InChIKeySNNVBIMQXWAQFG-KXBFYZLASA-N
MW382.39 g/mol
LogP3.26
Rot. Bonds4

About benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate

benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 58097618) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID58097618
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Namebenzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H19FN2O4/c22-14-6-7-16-17(10-23-18(16)8-14)20(26)19-9-15(25)11-24(19)21(27)28-12-13-4-2-1-3-5-13/h1-8,10,15,19,23,25H,9,11-12H2/t15-,19-/m0/s1
InChIKeySNNVBIMQXWAQFG-KXBFYZLASA-N
XLogP3.26
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate (CID 58097618) is benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate is O=C(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is SNNVBIMQXWAQFG-KXBFYZLASA-N. The full InChI is InChI=1S/C21H19FN2O4/c22-14-6-7-16-17(10-23-18(16)8-14)20(26)19-9-15(25)11-24(19)21(27)28-12-13-4-2-1-3-5-13/h1-8,10,15,19,23,25H,9,11-12H2/t15-,19-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58097618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).