tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate

C21H30BrNO3 — CID 84819102

IUPACtert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CCCC[C@@H](O)[C@@]2(C)C[C@H]1c1ccccc1Br
InChIInChI=1S/C21H30BrNO3/c1-20(2,3)26-19(25)23-16(14-9-5-6-10-15(14)22)13-21(4)17(23)11-7-8-12-18(21)24/h5-6,9-10,16-18,24H,7-8,11-13H2,1-4H3/t16-,17-,18+,21-/m0/s1
InChIKeyXEIFVCXADPAIJV-UGNRZPKXSA-N
MW424.38 g/mol
LogP5.44
Rot. Bonds1

About tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate

tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate (PubChem CID 84819102) has the molecular formula C21H30BrNO3 and a molecular weight of 424.38 g/mol. Its IUPAC name is tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
PubChem CID84819102
Molecular FormulaC21H30BrNO3
Molecular Weight424.38 g/mol
Exact Mass423.14
IUPAC Nametert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CCCC[C@@H](O)[C@@]2(C)C[C@H]1c1ccccc1Br
InChIInChI=1S/C21H30BrNO3/c1-20(2,3)26-19(25)23-16(14-9-5-6-10-15(14)22)13-21(4)17(23)11-7-8-12-18(21)24/h5-6,9-10,16-18,24H,7-8,11-13H2,1-4H3/t16-,17-,18+,21-/m0/s1
InChIKeyXEIFVCXADPAIJV-UGNRZPKXSA-N
XLogP5.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
CID 110153431
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
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CID 110090506
tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate
CID 110134553
tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
CID 110153576
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
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CID 89059424
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate (CID 84819102) is tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CCCC[C@@H](O)[C@@]2(C)C[C@H]1c1ccccc1Br.
What is the InChIKey of tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The InChIKey is XEIFVCXADPAIJV-UGNRZPKXSA-N. The full InChI is InChI=1S/C21H30BrNO3/c1-20(2,3)26-19(25)23-16(14-9-5-6-10-15(14)22)13-21(4)17(23)11-7-8-12-18(21)24/h5-6,9-10,16-18,24H,7-8,11-13H2,1-4H3/t16-,17-,18+,21-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate has a molecular weight of 424.38 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 84819102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).