tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H26F2N2O3 — CID 104857661

IUPACtert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCC(F)(F)CO)C2
InChIInChI=1S/C15H26F2N2O3/c1-14(2,3)22-13(21)19-11-4-5-12(19)7-10(6-11)18-8-15(16,17)9-20/h10-12,18,20H,4-9H2,1-3H3
InChIKeyCJYTVCKRYXLVDA-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 104857661) has the molecular formula C15H26F2N2O3 and a molecular weight of 320.38 g/mol. Its IUPAC name is tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID104857661
Molecular FormulaC15H26F2N2O3
Molecular Weight320.38 g/mol
Exact Mass320.19
IUPAC Nametert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCC(F)(F)CO)C2
InChIInChI=1S/C15H26F2N2O3/c1-14(2,3)22-13(21)19-11-4-5-12(19)7-10(6-11)18-8-15(16,17)9-20/h10-12,18,20H,4-9H2,1-3H3
InChIKeyCJYTVCKRYXLVDA-UHFFFAOYSA-N
XLogP2.13
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103867606
tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103992544
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944113
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(ethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 82710466
tert-butyl 3-(2-ethoxypropylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944098
tert-butyl 3-(hex-5-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944156
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144814755
tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113239400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 104857661) is tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(NCC(F)(F)CO)C2.
What is the InChIKey of tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CJYTVCKRYXLVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O3/c1-14(2,3)22-13(21)19-11-4-5-12(19)7-10(6-11)18-8-15(16,17)9-20/h10-12,18,20H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 320.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 104857661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).