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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

C49H41F2N5O11 — CID 160884503

IUPACbenzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESO=C(O[C@H]1C[C@@H](C(=O)c2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1.O=C(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H22FN3O7.C21H19FN2O4/c29-19-8-11-22-23(14-30-24(22)12-19)26(33)25-13-21(39-27(34)18-6-9-20(10-7-18)32(36)37)15-31(25)28(35)38-16-17-4-2-1-3-5-17;22-14-6-7-16-17(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/h1-12,14,21,25,30H,13,15-16H2;1-8,10,15,19,23,25H,9,11-12H2/t21-,25-;15-,19-/m00/s1
InChIKeySNLNGHOVGUZUCR-JIISOREGSA-N
MW913.89 g/mol
LogP8.30
Rot. Bonds11

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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (PubChem CID 160884503) has the molecular formula C49H41F2N5O11 and a molecular weight of 913.89 g/mol. Its IUPAC name is 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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
PubChem CID160884503
Molecular FormulaC49H41F2N5O11
Molecular Weight913.89 g/mol
Exact Mass913.28
IUPAC Namebenzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESO=C(O[C@H]1C[C@@H](C(=O)c2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1.O=C(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H22FN3O7.C21H19FN2O4/c29-19-8-11-22-23(14-30-24(22)12-19)26(33)25-13-21(39-27(34)18-6-9-20(10-7-18)32(36)37)15-31(25)28(35)38-16-17-4-2-1-3-5-17;22-14-6-7-16-17(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/h1-12,14,21,25,30H,13,15-16H2;1-8,10,15,19,23,25H,9,11-12H2/t21-,25-;15-,19-/m00/s1
InChIKeySNLNGHOVGUZUCR-JIISOREGSA-N
XLogP8.30
TPSA214.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.89
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 159995896
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 170323393
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
(2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 58525442
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
benzyl (2R)-2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 54543425
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200
dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate
CID 132525700
(4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 18641473
sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide
CID 158728189

Frequently Asked Questions

What is the IUPAC name 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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name 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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (CID 160884503) is 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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for 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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for 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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is O=C(O[C@H]1C[C@@H](C(=O)c2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1.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;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is SNLNGHOVGUZUCR-JIISOREGSA-N. The full InChI is InChI=1S/C28H22FN3O7.C21H19FN2O4/c29-19-8-11-22-23(14-30-24(22)12-19)26(33)25-13-21(39-27(34)18-6-9-20(10-7-18)32(36)37)15-31(25)28(35)38-16-17-4-2-1-3-5-17;22-14-6-7-16-17(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/h1-12,14,21,25,30H,13,15-16H2;1-8,10,15,19,23,25H,9,11-12H2/t21-,25-;15-,19-/m00/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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
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-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 913.89 g/mol, XLogP of 8.30, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 160884503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).