[(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate

C41H68N6O11 — CID 160526767

About [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate

[(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate (PubChem CID 160526767) has the molecular formula C41H68N6O11 and a molecular weight of 821.03 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate
• PubChem CID: 160526767
• Molecular Formula: C41H68N6O11
• Molecular Weight: 821.03 g/mol
• Exact Mass: 820.49
• IUPAC Name: [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CN1CCC(N)CC1.CC(C)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CN1CCC(NCC(=O)N2CCC[C@H]2C#N)CC1
• InChI: InChI=1S/C24H38N4O6.C17H30N2O5/c1-15(2)22(30)32-20-18(31-23-21(20)33-24(3,4)34-23)14-27-10-7-16(8-11-27)26-13-19(29)28-9-5-6-17(28)12-25;1-10(2)15(20)22-13-12(9-19-7-5-11(18)6-8-19)21-16-14(13)23-17(3,4)24-16/h15-18,20-21,23,26H,5-11,13-14H2,1-4H3;10-14,16H,5-9,18H2,1-4H3/t17-,18+,20-,21+,23+;12-,13+,14-,16-/m01/s1
• InChIKey: QUZUQMBDLCCNKK-DWXLPZFLSA-N
• XLogP: 1.85
• TPSA: 196.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.03
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate?

The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate (CID 160526767) is [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate.

What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate?

The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CN1CCC(N)CC1.CC(C)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CN1CCC(NCC(=O)N2CCC[C@H]2C#N)CC1.

What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate?

The InChIKey is QUZUQMBDLCCNKK-DWXLPZFLSA-N. The full InChI is InChI=1S/C24H38N4O6.C17H30N2O5/c1-15(2)22(30)32-20-18(31-23-21(20)33-24(3,4)34-23)14-27-10-7-16(8-11-27)26-13-19(29)28-9-5-6-17(28)12-25;1-10(2)15(20)22-13-12(9-19-7-5-11(18)6-8-19)21-16-14(13)23-17(3,4)24-16/h15-18,20-21,23,26H,5-11,13-14H2,1-4H3;10-14,16H,5-9,18H2,1-4H3/t17-,18+,20-,21+,23+;12-,13+,14-,16-/m01/s1.

What are the key properties of [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate?

[(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate has a molecular weight of 821.03 g/mol, XLogP of 1.85, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate is sourced from PubChem (CID 160526767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).