tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C20H29F2N3O3 — CID 153320926

IUPACtert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(CN)c1cc(F)c(N2CC3CN(C(=O)OC(C)(C)C)CC(C2)O3)cc1F
InChIInChI=1S/C20H29F2N3O3/c1-12(7-23)15-5-17(22)18(6-16(15)21)24-8-13-10-25(11-14(9-24)27-13)19(26)28-20(2,3)4/h5-6,12-14H,7-11,23H2,1-4H3
InChIKeyXKEXXDFTZHDVMQ-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 153320926) has the molecular formula C20H29F2N3O3 and a molecular weight of 397.47 g/mol. Its IUPAC name is tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID153320926
Molecular FormulaC20H29F2N3O3
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Nametert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(CN)c1cc(F)c(N2CC3CN(C(=O)OC(C)(C)C)CC(C2)O3)cc1F
InChIInChI=1S/C20H29F2N3O3/c1-12(7-23)15-5-17(22)18(6-16(15)21)24-8-13-10-25(11-14(9-24)27-13)19(26)28-20(2,3)4/h5-6,12-14H,7-11,23H2,1-4H3
InChIKeyXKEXXDFTZHDVMQ-UHFFFAOYSA-N
XLogP2.85
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 164518063
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 139578277
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
tert-butyl 3-(3-amino-1-fluoropropyl)azetidine-1-carboxylate
CID 105491312
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate
CID 122704823
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 68759266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 153320926) is tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(CN)c1cc(F)c(N2CC3CN(C(=O)OC(C)(C)C)CC(C2)O3)cc1F.
What is the InChIKey of tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is XKEXXDFTZHDVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O3/c1-12(7-23)15-5-17(22)18(6-16(15)21)24-8-13-10-25(11-14(9-24)27-13)19(26)28-20(2,3)4/h5-6,12-14H,7-11,23H2,1-4H3.
What are the key properties of tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 153320926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).