tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H27NO3 — CID 71818116

IUPACtert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCC(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-5-6-7-15(19)12-10-13-8-9-14(11-12)18(13)16(20)21-17(2,3)4/h5,12-14H,1,6-11H2,2-4H3/t12?,13-,14+
InChIKeyCJKIJWPTVKGYKC-AGUYFDCRSA-N
MW293.41 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71818116) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71818116
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCC(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-5-6-7-15(19)12-10-13-8-9-14(11-12)18(13)16(20)21-17(2,3)4/h5,12-14H,1,6-11H2,2-4H3/t12?,13-,14+
InChIKeyCJKIJWPTVKGYKC-AGUYFDCRSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,5S)-3-ethenyl-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
CID 46176901
Methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate
CID 135004127
Tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938015
Tert-butyl 3-[2-(trifluoromethyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938065
Tert-butyl 3-(5-fluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938695
Tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950158
tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
CID 18718005
Tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
CID 22620187
8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-acetyl-, 1,1-dimethylethyl ester
CID 46941823
tert-butyl (3R)-3-hex-5-enoylpyrrolidine-1-carboxylate
CID 66833551
(E)-ethyl 3-(3-(dimethylamino)acryloyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 86638646
Tert-butyl 3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89527353

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71818116) is tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCCC(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CJKIJWPTVKGYKC-AGUYFDCRSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-6-7-15(19)12-10-13-8-9-14(11-12)18(13)16(20)21-17(2,3)4/h5,12-14H,1,6-11H2,2-4H3/t12?,13-,14+.
What are the key properties of tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71818116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).