tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C14H22FN3O2 — CID 145095492

IUPACtert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(F)/C(N)=N\C1CC2CC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H22FN3O2/c1-8(15)12(16)17-10-5-9-6-11(10)18(7-9)13(19)20-14(2,3)4/h9-11H,1,5-7H2,2-4H3,(H2,16,17)
InChIKeyQULDRQUGHNMSBL-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 145095492) has the molecular formula C14H22FN3O2 and a molecular weight of 283.35 g/mol. Its IUPAC name is tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID145095492
Molecular FormulaC14H22FN3O2
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Nametert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(F)/C(N)=N\C1CC2CC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H22FN3O2/c1-8(15)12(16)17-10-5-9-6-11(10)18(7-9)13(19)20-14(2,3)4/h9-11H,1,5-7H2,2-4H3,(H2,16,17)
InChIKeyQULDRQUGHNMSBL-UHFFFAOYSA-N
XLogP2.22
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 124710459
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 90413111
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 124566027
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118876806
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 71607307
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130337237
tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 130003267
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 145095492) is tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is C=C(F)/C(N)=N\C1CC2CC1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QULDRQUGHNMSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2/c1-8(15)12(16)17-10-5-9-6-11(10)18(7-9)13(19)20-14(2,3)4/h9-11H,1,5-7H2,2-4H3,(H2,16,17).
What are the key properties of tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(1-amino-2-fluoroprop-2-enylidene)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 145095492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).