benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate

C52H63F2N5O6 — CID 158746883

IUPACbenzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)CC1.O=C(OCc1ccccc1)N1CCC[C@H]1CC1CNc2cc(F)ccc21
InChIInChI=1S/C31H40FN3O4.C21H23FN2O2/c1-31(2,3)39-29(36)33-16-13-25(14-17-33)35-20-23(27-12-11-24(32)19-28(27)35)18-26-10-7-15-34(26)30(37)38-21-22-8-5-4-6-9-22;22-17-8-9-19-16(13-23-20(19)12-17)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h4-6,8-9,11-12,19,23,25-26H,7,10,13-18,20-21H2,1-3H3;1-3,5-6,8-9,12,16,18,23H,4,7,10-11,13-14H2/t23?,26-;16?,18-/m00/s1
InChIKeyIMZNUGUNEWJAMN-NHXKKGNKSA-N
MW892.10 g/mol
LogP10.85
Rot. Bonds9

About benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate

benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate (PubChem CID 158746883) has the molecular formula C52H63F2N5O6 and a molecular weight of 892.10 g/mol. Its IUPAC name is benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate
PubChem CID158746883
Molecular FormulaC52H63F2N5O6
Molecular Weight892.10 g/mol
Exact Mass891.47
IUPAC Namebenzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)CC1.O=C(OCc1ccccc1)N1CCC[C@H]1CC1CNc2cc(F)ccc21
InChIInChI=1S/C31H40FN3O4.C21H23FN2O2/c1-31(2,3)39-29(36)33-16-13-25(14-17-33)35-20-23(27-12-11-24(32)19-28(27)35)18-26-10-7-15-34(26)30(37)38-21-22-8-5-4-6-9-22;22-17-8-9-19-16(13-23-20(19)12-17)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h4-6,8-9,11-12,19,23,25-26H,7,10,13-18,20-21H2,1-3H3;1-3,5-6,8-9,12,16,18,23H,4,7,10-11,13-14H2/t23?,26-;16?,18-/m00/s1
InChIKeyIMZNUGUNEWJAMN-NHXKKGNKSA-N
XLogP10.85
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.10
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate (CID 158746883) is benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)CC1.O=C(OCc1ccccc1)N1CCC[C@H]1CC1CNc2cc(F)ccc21.
What is the InChIKey of benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate?
The InChIKey is IMZNUGUNEWJAMN-NHXKKGNKSA-N. The full InChI is InChI=1S/C31H40FN3O4.C21H23FN2O2/c1-31(2,3)39-29(36)33-16-13-25(14-17-33)35-20-23(27-12-11-24(32)19-28(27)35)18-26-10-7-15-34(26)30(37)38-21-22-8-5-4-6-9-22;22-17-8-9-19-16(13-23-20(19)12-17)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h4-6,8-9,11-12,19,23,25-26H,7,10,13-18,20-21H2,1-3H3;1-3,5-6,8-9,12,16,18,23H,4,7,10-11,13-14H2/t23?,26-;16?,18-/m00/s1.
What are the key properties of benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate?
benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate has a molecular weight of 892.10 g/mol, XLogP of 10.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(6-fluoro-2,3-dihydro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158746883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).