tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate

C16H27NO3 — CID 59465444

IUPACtert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
SMILESCCC1C[C@@H]2CCC(=O)CC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-5-12-10-11-6-7-13(18)8-9-14(11)17(12)15(19)20-16(2,3)4/h11-12,14H,5-10H2,1-4H3/t11-,12?,14+/m0/s1
InChIKeyZZLMNTBNMLATBE-HFUMIRBISA-N
MW281.40 g/mol
LogP3.53
Rot. Bonds1

About tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate

tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate (PubChem CID 59465444) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
PubChem CID59465444
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
SMILESCCC1C[C@@H]2CCC(=O)CC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-5-12-10-11-6-7-13(18)8-9-14(11)17(12)15(19)20-16(2,3)4/h11-12,14H,5-10H2,1-4H3/t11-,12?,14+/m0/s1
InChIKeyZZLMNTBNMLATBE-HFUMIRBISA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
CID 59465235
tert-butyl 2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 76656761
3-[(2R,3aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]propanoic acid
CID 167229563
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003
tert-butyl (2R,5S)-2,5-diethyl-3-hydroxypyrrolidine-1-carboxylate
CID 131734811
tert-butyl (2S,3R,4S,6R)-2,6-diethyl-3,4-dimethylpiperidine-1-carboxylate
CID 71137841
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 162155499
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate (CID 59465444) is tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate is CCC1C[C@@H]2CCC(=O)CC[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The InChIKey is ZZLMNTBNMLATBE-HFUMIRBISA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-12-10-11-6-7-13(18)8-9-14(11)17(12)15(19)20-16(2,3)4/h11-12,14H,5-10H2,1-4H3/t11-,12?,14+/m0/s1.
What are the key properties of tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 59465444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).