tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate

C28H32N2O7 — CID 140681314

IUPACtert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](OCc4ccccc4)CCN3C(=O)OC(C)(C)C)ccc2o1
InChIInChI=1S/C28H32N2O7/c1-5-34-26(32)23-16-19-15-20(11-12-21(19)36-23)29-25(31)24-22(35-17-18-9-7-6-8-10-18)13-14-30(24)27(33)37-28(2,3)4/h6-12,15-16,22,24H,5,13-14,17H2,1-4H3,(H,29,31)/t22-,24-/m0/s1
InChIKeyLRBMZZVBJKXADT-UPVQGACJSA-N
MW508.57 g/mol
LogP5.14
Rot. Bonds7

About tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 140681314) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID140681314
Molecular FormulaC28H32N2O7
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Nametert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](OCc4ccccc4)CCN3C(=O)OC(C)(C)C)ccc2o1
InChIInChI=1S/C28H32N2O7/c1-5-34-26(32)23-16-19-15-20(11-12-21(19)36-23)29-25(31)24-22(35-17-18-9-7-6-8-10-18)13-14-30(24)27(33)37-28(2,3)4/h6-12,15-16,22,24H,5,13-14,17H2,1-4H3,(H,29,31)/t22-,24-/m0/s1
InChIKeyLRBMZZVBJKXADT-UPVQGACJSA-N
XLogP5.14
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate (CID 140681314) is tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](OCc4ccccc4)CCN3C(=O)OC(C)(C)C)ccc2o1.
What is the InChIKey of tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is LRBMZZVBJKXADT-UPVQGACJSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-5-34-26(32)23-16-19-15-20(11-12-21(19)36-23)29-25(31)24-22(35-17-18-9-7-6-8-10-18)13-14-30(24)27(33)37-28(2,3)4/h6-12,15-16,22,24H,5,13-14,17H2,1-4H3,(H,29,31)/t22-,24-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 140681314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).