tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C22H40N2O8Si — CID 162397436

IUPACtert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCON(C)C(=O)[C@H](C)C[C@H](O[Si](C)(C)C)[C@]1(O)[C@@H](C)C(=O)N2COC[C@]21C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O8Si/c1-14(17(25)23(6)29-7)11-16(32-33(8,9)10)22(28)15(2)18(26)24-13-30-12-21(22,24)19(27)31-20(3,4)5/h14-16,28H,11-13H2,1-10H3/t14-,15+,16+,21-,22-/m1/s1
InChIKeyREWSIOIMIMDWDM-ZMOGBTBASA-N
MW488.65 g/mol
LogP1.53
Rot. Bonds8

About tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 162397436) has the molecular formula C22H40N2O8Si and a molecular weight of 488.65 g/mol. Its IUPAC name is tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID162397436
Molecular FormulaC22H40N2O8Si
Molecular Weight488.65 g/mol
Exact Mass488.26
IUPAC Nametert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCON(C)C(=O)[C@H](C)C[C@H](O[Si](C)(C)C)[C@]1(O)[C@@H](C)C(=O)N2COC[C@]21C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O8Si/c1-14(17(25)23(6)29-7)11-16(32-33(8,9)10)22(28)15(2)18(26)24-13-30-12-21(22,24)19(27)31-20(3,4)5/h14-16,28H,11-13H2,1-10H3/t14-,15+,16+,21-,22-/m1/s1
InChIKeyREWSIOIMIMDWDM-ZMOGBTBASA-N
XLogP1.53
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 162397437

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 162397436) is tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is CON(C)C(=O)[C@H](C)C[C@H](O[Si](C)(C)C)[C@]1(O)[C@@H](C)C(=O)N2COC[C@]21C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is REWSIOIMIMDWDM-ZMOGBTBASA-N. The full InChI is InChI=1S/C22H40N2O8Si/c1-14(17(25)23(6)29-7)11-16(32-33(8,9)10)22(28)15(2)18(26)24-13-30-12-21(22,24)19(27)31-20(3,4)5/h14-16,28H,11-13H2,1-10H3/t14-,15+,16+,21-,22-/m1/s1.
What are the key properties of tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 488.65 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 162397436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).