tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H28N2O3 — CID 168683427

IUPACtert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC1CC(=O)N(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N2O3/c1-5-12-8-16(21)19(11-12)15-9-13-6-7-14(10-15)20(13)17(22)23-18(2,3)4/h5,12-15H,1,6-11H2,2-4H3/t12?,13-,14+,15?
InChIKeyNOPRBHJAYVXMFD-HFDVOGEKSA-N
MW320.43 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168683427) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID168683427
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC1CC(=O)N(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N2O3/c1-5-12-8-16(21)19(11-12)15-9-13-6-7-14(10-15)20(13)17(22)23-18(2,3)4/h5,12-15H,1,6-11H2,2-4H3/t12?,13-,14+,15?
InChIKeyNOPRBHJAYVXMFD-HFDVOGEKSA-N
XLogP2.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-(pent-4-enoylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71998465
tert-butyl (1S,5R)-3-(pent-4-enoylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97574175
tert-butyl (1S,5R)-6-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168683426
tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168683428
4-Ethenyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrrolidin-2-one
CID 168683447
Tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)-3,3-dimethylpiperidine-1-carboxylate
CID 168683485
Tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683488
Tert-butyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)azepane-1-carboxylate
CID 168683489
tert-butyl (3R)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683490
Tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168683492
Tert-butyl 2-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
CID 168683493
Tert-butyl 3-[2-(4-ethenyl-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 168683494

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 168683427) is tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CC1CC(=O)N(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NOPRBHJAYVXMFD-HFDVOGEKSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-12-8-16(21)19(11-12)15-9-13-6-7-14(10-15)20(13)17(22)23-18(2,3)4/h5,12-15H,1,6-11H2,2-4H3/t12?,13-,14+,15?.
What are the key properties of tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(4-ethenyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168683427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).