tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane

C92H136F3N9O13Si3 — CID 161009978

IUPACtert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(CN)c1c[nH]c2cc(F)ccc12.CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12.CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/2C33H46FN3O5Si.C25H40FN3O3Si.CH4/c2*1-32(2,3)41-31(39)37-20-24(42-43(7,8)33(4,5)6)17-29(37)27(26-18-35-28-16-23(34)14-15-25(26)28)19-36-30(38)40-21-22-12-10-9-11-13-22;1-24(2,3)31-23(30)29-15-17(32-33(7,8)25(4,5)6)12-22(29)19(13-27)20-14-28-21-11-16(26)9-10-18(20)21;/h2*9-16,18,24,27,29,35H,17,19-21H2,1-8H3,(H,36,38);9-11,14,17,19,22,28H,12-13,15,27H2,1-8H3;1H4/t24-,27+,29+;24-,27-,29+;17-,19?,22+;/m111./s1
InChIKeyTWZVNRUKRMAZMO-UXIJDPNYSA-N
MW1717.40 g/mol
LogP21.82
Rot. Bonds21

About tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane

tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane (PubChem CID 161009978) has the molecular formula C92H136F3N9O13Si3 and a molecular weight of 1717.40 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane
PubChem CID161009978
Molecular FormulaC92H136F3N9O13Si3
Molecular Weight1717.40 g/mol
Exact Mass1715.95
IUPAC Nametert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(CN)c1c[nH]c2cc(F)ccc12.CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12.CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/2C33H46FN3O5Si.C25H40FN3O3Si.CH4/c2*1-32(2,3)41-31(39)37-20-24(42-43(7,8)33(4,5)6)17-29(37)27(26-18-35-28-16-23(34)14-15-25(26)28)19-36-30(38)40-21-22-12-10-9-11-13-22;1-24(2,3)31-23(30)29-15-17(32-33(7,8)25(4,5)6)12-22(29)19(13-27)20-14-28-21-11-16(26)9-10-18(20)21;/h2*9-16,18,24,27,29,35H,17,19-21H2,1-8H3,(H,36,38);9-11,14,17,19,22,28H,12-13,15,27H2,1-8H3;1H4/t24-,27+,29+;24-,27-,29+;17-,19?,22+;/m111./s1
InChIKeyTWZVNRUKRMAZMO-UXIJDPNYSA-N
XLogP21.82
TPSA266.36 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001717.40
LogP ≤ 521.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane?
The IUPAC name of tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane (CID 161009978) is tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(CN)c1c[nH]c2cc(F)ccc12.CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12.CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane?
The InChIKey is TWZVNRUKRMAZMO-UXIJDPNYSA-N. The full InChI is InChI=1S/2C33H46FN3O5Si.C25H40FN3O3Si.CH4/c2*1-32(2,3)41-31(39)37-20-24(42-43(7,8)33(4,5)6)17-29(37)27(26-18-35-28-16-23(34)14-15-25(26)28)19-36-30(38)40-21-22-12-10-9-11-13-22;1-24(2,3)31-23(30)29-15-17(32-33(7,8)25(4,5)6)12-22(29)19(13-27)20-14-28-21-11-16(26)9-10-18(20)21;/h2*9-16,18,24,27,29,35H,17,19-21H2,1-8H3,(H,36,38);9-11,14,17,19,22,28H,12-13,15,27H2,1-8H3;1H4/t24-,27+,29+;24-,27-,29+;17-,19?,22+;/m111./s1.
What are the key properties of tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane?
tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane has a molecular weight of 1717.40 g/mol, XLogP of 21.82, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 161009978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).