tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate

C31H40FN3O4 — CID 66813301

IUPACtert-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
InChIInChI=1S/C31H40FN3O4/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/h4-6,8-9,11-12,19,23,25-26H,7,10,13-18,20-21H2,1-3H3/t23?,26-/m0/s1
InChIKeyLCKVWYIRZTXMFS-NASUQTAISA-N
MW537.68 g/mol
LogP6.32
Rot. Bonds5

About tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate (PubChem CID 66813301) has the molecular formula C31H40FN3O4 and a molecular weight of 537.68 g/mol. Its IUPAC name is tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate
PubChem CID66813301
Molecular FormulaC31H40FN3O4
Molecular Weight537.68 g/mol
Exact Mass537.30
IUPAC Nametert-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
InChIInChI=1S/C31H40FN3O4/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/h4-6,8-9,11-12,19,23,25-26H,7,10,13-18,20-21H2,1-3H3/t23?,26-/m0/s1
InChIKeyLCKVWYIRZTXMFS-NASUQTAISA-N
XLogP6.32
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate (CID 66813301) is 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 tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-1-carboxylate?
The InChIKey is LCKVWYIRZTXMFS-NASUQTAISA-N. The full InChI is InChI=1S/C31H40FN3O4/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/h4-6,8-9,11-12,19,23,25-26H,7,10,13-18,20-21H2,1-3H3/t23?,26-/m0/s1.
What are the key properties of tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-2,3-dihydroindol-1-yl]piperidine-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 537.68 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 66813301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).