tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C23H37N3O6 — CID 166893777

About tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 166893777) has the molecular formula C23H37N3O6 and a molecular weight of 451.56 g/mol. Its IUPAC name is tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• PubChem CID: 166893777
• Molecular Formula: C23H37N3O6
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.27
• IUPAC Name: tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• SMILES: COC(=O)[C@H](C[C@@H]1CC(C)(C)NC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H37N3O6/c1-22(2,3)32-21(30)26-12-13-8-7-9-15(13)17(26)19(28)24-16(20(29)31-6)10-14-11-23(4,5)25-18(14)27/h13-17H,7-12H2,1-6H3,(H,24,28)(H,25,27)/t13-,14+,15-,16-,17-/m0/s1
• InChIKey: RSOBHJIOKUPDRQ-QEOTZNIISA-N
• XLogP: 1.98
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The IUPAC name of tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 166893777) is tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

What is the SMILES notation for tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The canonical SMILES for tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is COC(=O)[C@H](C[C@@H]1CC(C)(C)NC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The InChIKey is RSOBHJIOKUPDRQ-QEOTZNIISA-N. The full InChI is InChI=1S/C23H37N3O6/c1-22(2,3)32-21(30)26-12-13-8-7-9-15(13)17(26)19(28)24-16(20(29)31-6)10-14-11-23(4,5)25-18(14)27/h13-17H,7-12H2,1-6H3,(H,24,28)(H,25,27)/t13-,14+,15-,16-,17-/m0/s1.

What are the key properties of tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 166893777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).