ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate

C23H33NO6 — CID 10982667

About ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate

ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate (PubChem CID 10982667) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate
• PubChem CID: 10982667
• Molecular Formula: C23H33NO6
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.23
• IUPAC Name: ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate
• SMILES: CCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)N1CCCC1
• InChI: InChI=1S/C23H33NO6/c1-4-26-18(25)14-17(24-12-8-9-13-24)19-20(27-15-16-10-6-5-7-11-16)21-22(28-19)30-23(2,3)29-21/h5-7,10-11,17,19-22H,4,8-9,12-15H2,1-3H3/t17-,19+,20-,21+,22+/m0/s1
• InChIKey: LINUXNVNFPUOCW-AOIWZFSPSA-N
• XLogP: 2.87
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate?

The IUPAC name of ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate (CID 10982667) is ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate.

What is the SMILES notation for ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate?

The canonical SMILES for ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate is CCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)N1CCCC1.

What is the InChIKey of ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate?

The InChIKey is LINUXNVNFPUOCW-AOIWZFSPSA-N. The full InChI is InChI=1S/C23H33NO6/c1-4-26-18(25)14-17(24-12-8-9-13-24)19-20(27-15-16-10-6-5-7-11-16)21-22(28-19)30-23(2,3)29-21/h5-7,10-11,17,19-22H,4,8-9,12-15H2,1-3H3/t17-,19+,20-,21+,22+/m0/s1.

What are the key properties of ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate?

ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate has a molecular weight of 419.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 10982667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).