tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate

C12H18BrNO3 — CID 101433051

IUPACtert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H]2CC[C@H](Br)[C@H]21
InChIInChI=1S/C12H18BrNO3/c1-12(2,3)17-11(16)14-9(15)6-7-4-5-8(13)10(7)14/h7-8,10H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
InChIKeyAKHGEKCEQCEQRT-WEDXCCLWSA-N
MW304.18 g/mol
LogP2.70
Rot. Bonds

About tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate

tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate (PubChem CID 101433051) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
PubChem CID101433051
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Nametert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H]2CC[C@H](Br)[C@H]21
InChIInChI=1S/C12H18BrNO3/c1-12(2,3)17-11(16)14-9(15)6-7-4-5-8(13)10(7)14/h7-8,10H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
InChIKeyAKHGEKCEQCEQRT-WEDXCCLWSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-cyclopropyl-2-oxopyrrolidine-1-carboxylate
CID 170718438
tert-butyl (3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 96591420
tert-butyl (3aS,5aR,6R,9aS)-6-bromo-1,4-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-2H-pyrrolo[1,2-a]quinoxaline-5-carboxylate
CID 139247452
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl (2S,4R)-4-hydroxy-2-methyl-6-oxopiperidine-1-carboxylate
CID 102357347
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214
tert-butyl 2-cyclohexyl-4,6-dioxopiperidine-1-carboxylate
CID 90871417
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate (CID 101433051) is tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C[C@H]2CC[C@H](Br)[C@H]21.
What is the InChIKey of tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is AKHGEKCEQCEQRT-WEDXCCLWSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-12(2,3)17-11(16)14-9(15)6-7-4-5-8(13)10(7)14/h7-8,10H,4-6H2,1-3H3/t7-,8+,10+/m1/s1.
What are the key properties of tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 304.18 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6S,6aS)-6-bromo-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 101433051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).