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

C28H38N2O6 — CID 118100882

IUPACtert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1oc2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2c1C
InChIInChI=1S/C28H38N2O6/c1-6-34-26(32)24-17(2)21-16-19(12-13-22(21)35-24)29-25(31)23-20(18-10-8-7-9-11-18)14-15-30(23)27(33)36-28(3,4)5/h12-13,16,18,20,23H,6-11,14-15H2,1-5H3,(H,29,31)/t20-,23-/m0/s1
InChIKeyPLYUOJHCZBTJMR-REWPJTCUSA-N
MW498.62 g/mol
LogP6.06
Rot. Bonds5

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

tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118100882) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID118100882
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Nametert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1oc2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2c1C
InChIInChI=1S/C28H38N2O6/c1-6-34-26(32)24-17(2)21-16-19(12-13-22(21)35-24)29-25(31)23-20(18-10-8-7-9-11-18)14-15-30(23)27(33)36-28(3,4)5/h12-13,16,18,20,23H,6-11,14-15H2,1-5H3,(H,29,31)/t20-,23-/m0/s1
InChIKeyPLYUOJHCZBTJMR-REWPJTCUSA-N
XLogP6.06
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 118100882) is tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)c1oc2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2c1C.
What is the InChIKey of tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PLYUOJHCZBTJMR-REWPJTCUSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-6-34-26(32)24-17(2)21-16-19(12-13-22(21)35-24)29-25(31)23-20(18-10-8-7-9-11-18)14-15-30(23)27(33)36-28(3,4)5/h12-13,16,18,20,23H,6-11,14-15H2,1-5H3,(H,29,31)/t20-,23-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118100882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).