tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate

C28H36N2O4 — CID 101383196

IUPACtert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate
SMILESC[C@@H](c1ccccc1)N(C(=O)[C@@H]1C[C@]2(C(=O)OC(C)(C)C)CCCN2O1)[C@@H](C)c1ccccc1
InChIInChI=1S/C28H36N2O4/c1-20(22-13-8-6-9-14-22)30(21(2)23-15-10-7-11-16-23)25(31)24-19-28(17-12-18-29(28)34-24)26(32)33-27(3,4)5/h6-11,13-16,20-21,24H,12,17-19H2,1-5H3/t20-,21-,24-,28-/m0/s1
InChIKeyJHWDOIMNLXFDOW-FMAFCICHSA-N
MW464.61 g/mol
LogP5.22
Rot. Bonds6

About tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate

tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate (PubChem CID 101383196) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate
PubChem CID101383196
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Nametert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate
SMILESC[C@@H](c1ccccc1)N(C(=O)[C@@H]1C[C@]2(C(=O)OC(C)(C)C)CCCN2O1)[C@@H](C)c1ccccc1
InChIInChI=1S/C28H36N2O4/c1-20(22-13-8-6-9-14-22)30(21(2)23-15-10-7-11-16-23)25(31)24-19-28(17-12-18-29(28)34-24)26(32)33-27(3,4)5/h6-11,13-16,20-21,24H,12,17-19H2,1-5H3/t20-,21-,24-,28-/m0/s1
InChIKeyJHWDOIMNLXFDOW-FMAFCICHSA-N
XLogP5.22
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate?
The IUPAC name of tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate (CID 101383196) is tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate is C[C@@H](c1ccccc1)N(C(=O)[C@@H]1C[C@]2(C(=O)OC(C)(C)C)CCCN2O1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate?
The InChIKey is JHWDOIMNLXFDOW-FMAFCICHSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-20(22-13-8-6-9-14-22)30(21(2)23-15-10-7-11-16-23)25(31)24-19-28(17-12-18-29(28)34-24)26(32)33-27(3,4)5/h6-11,13-16,20-21,24H,12,17-19H2,1-5H3/t20-,21-,24-,28-/m0/s1.
What are the key properties of tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate?
tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate is sourced from PubChem (CID 101383196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).