ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate

C23H35NO3Si — CID 10621100

IUPACethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate
SMILESCCOC(=O)[C@H]1N=C(c2ccccc2)[C@H]2[C@@H]1CC[C@@]2(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H35NO3Si/c1-8-26-21(25)20-17-14-15-23(5,27-28(6,7)22(2,3)4)18(17)19(24-20)16-12-10-9-11-13-16/h9-13,17-18,20H,8,14-15H2,1-7H3/t17-,18+,20-,23+/m0/s1
InChIKeyBUMFSXCUXVDENX-JGQIHZOTSA-N
MW401.62 g/mol
LogP5.23
Rot. Bonds5

About ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate

ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate (PubChem CID 10621100) has the molecular formula C23H35NO3Si and a molecular weight of 401.62 g/mol. Its IUPAC name is ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate
PubChem CID10621100
Molecular FormulaC23H35NO3Si
Molecular Weight401.62 g/mol
Exact Mass401.24
IUPAC Nameethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate
SMILESCCOC(=O)[C@H]1N=C(c2ccccc2)[C@H]2[C@@H]1CC[C@@]2(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H35NO3Si/c1-8-26-21(25)20-17-14-15-23(5,27-28(6,7)22(2,3)4)18(17)19(24-20)16-12-10-9-11-13-16/h9-13,17-18,20H,8,14-15H2,1-7H3/t17-,18+,20-,23+/m0/s1
InChIKeyBUMFSXCUXVDENX-JGQIHZOTSA-N
XLogP5.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate with MolForge

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Related Compounds

ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 101023445
ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate
CID 135026900
ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 101023452
ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
CID 11590724
tert-butyl-dimethyl-[1-methyl-2-[(1R)-1-phenylpropyl]cyclopropyl]oxysilane
CID 10902806
diethyl 1,3-dimethyl-2-(2-phenylphenyl)cyclopentane-1,3-dicarboxylate
CID 58112707
ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate
CID 11705236
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate
CID 57337724
ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 101023455
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate?
The IUPAC name of ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate (CID 10621100) is ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate.
What is the SMILES notation for ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate?
The canonical SMILES for ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate is CCOC(=O)[C@H]1N=C(c2ccccc2)[C@H]2[C@@H]1CC[C@@]2(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate?
The InChIKey is BUMFSXCUXVDENX-JGQIHZOTSA-N. The full InChI is InChI=1S/C23H35NO3Si/c1-8-26-21(25)20-17-14-15-23(5,27-28(6,7)22(2,3)4)18(17)19(24-20)16-12-10-9-11-13-16/h9-13,17-18,20H,8,14-15H2,1-7H3/t17-,18+,20-,23+/m0/s1.
What are the key properties of ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate?
ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate has a molecular weight of 401.62 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aR,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenyl-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1-carboxylate is sourced from PubChem (CID 10621100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).