tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C30H45N3O4 — CID 155265857

IUPACtert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(CC3(CN(C(=O)OC(C)(C)C)[C@H]4CC4c4ccccc4)CC3)CC2C1
InChIInChI=1S/C30H45N3O4/c1-28(2,3)36-26(34)32-17-22-15-31(16-23(22)18-32)19-30(12-13-30)20-33(27(35)37-29(4,5)6)25-14-24(25)21-10-8-7-9-11-21/h7-11,22-25H,12-20H2,1-6H3/t22?,23?,24?,25-/m0/s1
InChIKeyHMTPXPIUFNLSPW-DGGBHQDZSA-N
MW511.71 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 155265857) has the molecular formula C30H45N3O4 and a molecular weight of 511.71 g/mol. Its IUPAC name is tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID155265857
Molecular FormulaC30H45N3O4
Molecular Weight511.71 g/mol
Exact Mass511.34
IUPAC Nametert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(CC3(CN(C(=O)OC(C)(C)C)[C@H]4CC4c4ccccc4)CC3)CC2C1
InChIInChI=1S/C30H45N3O4/c1-28(2,3)36-26(34)32-17-22-15-31(16-23(22)18-32)19-30(12-13-30)20-33(27(35)37-29(4,5)6)25-14-24(25)21-10-8-7-9-11-21/h7-11,22-25H,12-20H2,1-6H3/t22?,23?,24?,25-/m0/s1
InChIKeyHMTPXPIUFNLSPW-DGGBHQDZSA-N
XLogP5.36
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 155265857) is tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(CC3(CN(C(=O)OC(C)(C)C)[C@H]4CC4c4ccccc4)CC3)CC2C1.
What is the InChIKey of tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is HMTPXPIUFNLSPW-DGGBHQDZSA-N. The full InChI is InChI=1S/C30H45N3O4/c1-28(2,3)36-26(34)32-17-22-15-31(16-23(22)18-32)19-30(12-13-30)20-33(27(35)37-29(4,5)6)25-14-24(25)21-10-8-7-9-11-21/h7-11,22-25H,12-20H2,1-6H3/t22?,23?,24?,25-/m0/s1.
What are the key properties of tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 511.71 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155265857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).