tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H32N2O2 — CID 104582736

IUPACtert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCC(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O2/c1-6-7-8-13(2)19-14-11-15-9-10-16(12-14)20(15)17(21)22-18(3,4)5/h6,13-16,19H,1,7-12H2,2-5H3
InChIKeyZORHKMLXRXINSM-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 104582736) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID104582736
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Nametert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCC(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O2/c1-6-7-8-13(2)19-14-11-15-9-10-16(12-14)20(15)17(21)22-18(3,4)5/h6,13-16,19H,1,7-12H2,2-5H3
InChIKeyZORHKMLXRXINSM-UHFFFAOYSA-N
XLogP3.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,4R,5S)-1-fluoro-4-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176161589
tert-butyl (1S,4R,5S)-4-ethenyl-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176161606
Tert-butyl 4-(but-3-enylamino)piperidine-1-carboxylate
CID 116032392
tert-butyl N-[8-(1-bromobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135175638
tert-butyl 2-[2-[[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]amino]ethyl]piperidine-1-carboxylate;ethane
CID 144430864
tert-butyl 2-[2-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]amino]ethyl]piperidine-1-carboxylate;ethane
CID 144575317
tert-butyl N-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)carbamate;methane
CID 153403832
tert-Butyl 2-allyl-4-aminopiperidine-1-carboxylate
CID 157939861
tert-butyl (2R,3R)-2-ethenyl-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166971856
tert-butyl (1S,2S,5R)-2-prop-2-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169314984
tert-butyl (1S,2R,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315192
tert-butyl (1S,2S,5R)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 104582736) is tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCCC(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZORHKMLXRXINSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-6-7-8-13(2)19-14-11-15-9-10-16(12-14)20(15)17(21)22-18(3,4)5/h6,13-16,19H,1,7-12H2,2-5H3.
What are the key properties of tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 308.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 104582736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).