ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate

C17H30ClNO4Si — CID 57325559

IUPACethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]2(Cl)COC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1
InChIInChI=1S/C17H30ClNO4Si/c1-7-22-15(20)12-10-17(18)11-21-9-8-13(14(17)19-12)23-24(5,6)16(2,3)4/h8-9,12-14,19H,7,10-11H2,1-6H3/t12-,13+,14-,17-/m1/s1
InChIKeyCIWLVTJGPATHAN-UMPJEAMMSA-N
MW375.97 g/mol
LogP3.19
Rot. Bonds4

About ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate

ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate (PubChem CID 57325559) has the molecular formula C17H30ClNO4Si and a molecular weight of 375.97 g/mol. Its IUPAC name is ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate
PubChem CID57325559
Molecular FormulaC17H30ClNO4Si
Molecular Weight375.97 g/mol
Exact Mass375.16
IUPAC Nameethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]2(Cl)COC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1
InChIInChI=1S/C17H30ClNO4Si/c1-7-22-15(20)12-10-17(18)11-21-9-8-13(14(17)19-12)23-24(5,6)16(2,3)4/h8-9,12-14,19H,7,10-11H2,1-6H3/t12-,13+,14-,17-/m1/s1
InChIKeyCIWLVTJGPATHAN-UMPJEAMMSA-N
XLogP3.19
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.97
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate (CID 57325559) is ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate is CCOC(=O)[C@H]1C[C@@]2(Cl)COC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1.
What is the InChIKey of ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate?
The InChIKey is CIWLVTJGPATHAN-UMPJEAMMSA-N. The full InChI is InChI=1S/C17H30ClNO4Si/c1-7-22-15(20)12-10-17(18)11-21-9-8-13(14(17)19-12)23-24(5,6)16(2,3)4/h8-9,12-14,19H,7,10-11H2,1-6H3/t12-,13+,14-,17-/m1/s1.
What are the key properties of ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate?
ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate has a molecular weight of 375.97 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 57325559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).