1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate

C23H35N3O5 — CID 66883343

IUPAC1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(C(=O)OC3[C@@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)CC21
InChIInChI=1S/C23H35N3O5/c1-22(2,3)31-21(29)26-5-4-14-11-25(12-17(14)26)20(28)30-18-15-6-13-7-16(18)10-23(8-13,9-15)19(24)27/h13-18H,4-12H2,1-3H3,(H2,24,27)/t13?,14?,15-,16+,17?,18?,23?
InChIKeyVAPCWIOHYNIGLM-JFSKXJFISA-N
MW433.55 g/mol
LogP2.74
Rot. Bonds2

About 1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate

1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate (PubChem CID 66883343) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
PubChem CID66883343
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(C(=O)OC3[C@@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)CC21
InChIInChI=1S/C23H35N3O5/c1-22(2,3)31-21(29)26-5-4-14-11-25(12-17(14)26)20(28)30-18-15-6-13-7-16(18)10-23(8-13,9-15)19(24)27/h13-18H,4-12H2,1-3H3,(H2,24,27)/t13?,14?,15-,16+,17?,18?,23?
InChIKeyVAPCWIOHYNIGLM-JFSKXJFISA-N
XLogP2.74
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate with MolForge

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Related Compounds

ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 66884734
[(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate
CID 66885230
tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126750089
1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate
CID 58137263
(5-carbamoyl-2-adamantyl) 3-(2-methylpyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 58171585
[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate
CID 123923589
[(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate
CID 67480031
[(1R,3R)-5-methoxycarbonyl-2-adamantyl] 3-aminopyrrolidine-1-carboxylate
CID 140562342
tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 124527472
tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 53385276
(5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 58254830

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate (CID 66883343) is 1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate is CC(C)(C)OC(=O)N1CCC2CN(C(=O)OC3[C@@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)CC21.
What is the InChIKey of 1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate?
The InChIKey is VAPCWIOHYNIGLM-JFSKXJFISA-N. The full InChI is InChI=1S/C23H35N3O5/c1-22(2,3)31-21(29)26-5-4-14-11-25(12-17(14)26)20(28)30-18-15-6-13-7-16(18)10-23(8-13,9-15)19(24)27/h13-18H,4-12H2,1-3H3,(H2,24,27)/t13?,14?,15-,16+,17?,18?,23?.
What are the key properties of 1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate has a molecular weight of 433.55 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate is sourced from PubChem (CID 66883343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).