tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate

C25H33N3O3 — CID 163708905

IUPACtert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C[C@@H]2C[C@H]([C@@H]3c4ccccc4-c4cncn43)[C@@H]2O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O3/c1-15-9-10-17(28(15)24(30)31-25(2,3)4)11-16-12-20(23(16)29)22-19-8-6-5-7-18(19)21-13-26-14-27(21)22/h5-8,13-17,20,22-23,29H,9-12H2,1-4H3/t15-,16+,17-,20+,22-,23+/m0/s1
InChIKeyKHLWSWVXYKBDGL-NFEXNUIQSA-N
MW423.56 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 163708905) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID163708905
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nametert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C[C@@H]2C[C@H]([C@@H]3c4ccccc4-c4cncn43)[C@@H]2O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O3/c1-15-9-10-17(28(15)24(30)31-25(2,3)4)11-16-12-20(23(16)29)22-19-8-6-5-7-18(19)21-13-26-14-27(21)22/h5-8,13-17,20,22-23,29H,9-12H2,1-4H3/t15-,16+,17-,20+,22-,23+/m0/s1
InChIKeyKHLWSWVXYKBDGL-NFEXNUIQSA-N
XLogP4.63
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate (CID 163708905) is tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC[C@@H](C[C@@H]2C[C@H]([C@@H]3c4ccccc4-c4cncn43)[C@@H]2O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is KHLWSWVXYKBDGL-NFEXNUIQSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-15-9-10-17(28(15)24(30)31-25(2,3)4)11-16-12-20(23(16)29)22-19-8-6-5-7-18(19)21-13-26-14-27(21)22/h5-8,13-17,20,22-23,29H,9-12H2,1-4H3/t15-,16+,17-,20+,22-,23+/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[[(1S,2R,3R)-2-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclobutyl]methyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163708905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).