tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

C20H31N3O6 — CID 171088226

About tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 171088226) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 171088226
• Molecular Formula: C20H31N3O6
• Molecular Weight: 409.48 g/mol
• Exact Mass: 409.22
• IUPAC Name: tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H31N3O6/c1-19(2,3)29-18(27)23-11-20(6-7-20)10-14(23)16(25)22-13(17(26)28-4)9-12-5-8-21-15(12)24/h12-14H,5-11H2,1-4H3,(H,21,24)(H,22,25)/t12-,13-,14-/m0/s1
• InChIKey: VNIUREFSAQVCDD-IHRRRGAJSA-N
• XLogP: 0.96
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.48
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 171088226) is tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is VNIUREFSAQVCDD-IHRRRGAJSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-19(2,3)29-18(27)23-11-20(6-7-20)10-14(23)16(25)22-13(17(26)28-4)9-12-5-8-21-15(12)24/h12-14H,5-11H2,1-4H3,(H,21,24)(H,22,25)/t12-,13-,14-/m0/s1.

What are the key properties of tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?

tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 171088226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).