benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C28H34N2O7 — CID 171720869

About benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 171720869) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
• PubChem CID: 171720869
• Molecular Formula: C28H34N2O7
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.24
• IUPAC Name: benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
• SMILES: C=CC[C@@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CNC(=O)OCc2ccccc2)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H34N2O7/c1-4-11-22(31)23-25-24(36-28(2,3)37-25)21(16-29-26(32)34-17-19-12-7-5-8-13-19)30(23)27(33)35-18-20-14-9-6-10-15-20/h4-10,12-15,21-25,31H,1,11,16-18H2,2-3H3,(H,29,32)/t21-,22-,23-,24-,25+/m1/s1
• InChIKey: GHCISZFNWYUEOM-JYSSUKAJSA-N
• XLogP: 3.76
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The IUPAC name of benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 171720869) is benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

What is the SMILES notation for benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The canonical SMILES for benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is C=CC[C@@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CNC(=O)OCc2ccccc2)N1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The InChIKey is GHCISZFNWYUEOM-JYSSUKAJSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-4-11-22(31)23-25-24(36-28(2,3)37-25)21(16-29-26(32)34-17-19-12-7-5-8-13-19)30(23)27(33)35-18-20-14-9-6-10-15-20/h4-10,12-15,21-25,31H,1,11,16-18H2,2-3H3,(H,29,32)/t21-,22-,23-,24-,25+/m1/s1.

What are the key properties of benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3aS,4R,6R,6aR)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 171720869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).