tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C17H25NO4 — CID 101391157

IUPACtert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESC=CC[C@H](OC(C)=O)[C@@H]1C[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-6-7-15(21-11(2)19)13-10-12-8-9-14(13)18(12)16(20)22-17(3,4)5/h6,8-9,12-15H,1,7,10H2,2-5H3/t12-,13+,14+,15-/m0/s1
InChIKeyAADQWSJYTUNHHD-YJNKXOJESA-N
MW307.39 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 101391157) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID101391157
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESC=CC[C@H](OC(C)=O)[C@@H]1C[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-6-7-15(21-11(2)19)13-10-12-8-9-14(13)18(12)16(20)22-17(3,4)5/h6,8-9,12-15H,1,7,10H2,2-5H3/t12-,13+,14+,15-/m0/s1
InChIKeyAADQWSJYTUNHHD-YJNKXOJESA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 101391157) is tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is C=CC[C@H](OC(C)=O)[C@@H]1C[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is AADQWSJYTUNHHD-YJNKXOJESA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-7-15(21-11(2)19)13-10-12-8-9-14(13)18(12)16(20)22-17(3,4)5/h6,8-9,12-15H,1,7,10H2,2-5H3/t12-,13+,14+,15-/m0/s1.
What are the key properties of tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 101391157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).