tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C19H25N3O3 — CID 129385175

IUPACtert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(Cc3ccc(C#N)cc3)C[C@@H](C1)O2
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(23)22-12-16-10-21(11-17(13-22)24-16)9-15-6-4-14(8-20)5-7-15/h4-7,16-17H,9-13H2,1-3H3/t16-,17+
InChIKeySZRRQTBKLXILDI-CALCHBBNSA-N
MW343.43 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 129385175) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID129385175
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(Cc3ccc(C#N)cc3)C[C@@H](C1)O2
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(23)22-12-16-10-21(11-17(13-22)24-16)9-15-6-4-14(8-20)5-7-15/h4-7,16-17H,9-13H2,1-3H3/t16-,17+
InChIKeySZRRQTBKLXILDI-CALCHBBNSA-N
XLogP2.38
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
tert-butyl 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
CID 37278789
2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096737
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540402
4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile
CID 68519084
tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 164518063
2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
CID 69402534
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762166

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 129385175) is tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CN(Cc3ccc(C#N)cc3)C[C@@H](C1)O2.
What is the InChIKey of tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is SZRRQTBKLXILDI-CALCHBBNSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)25-18(23)22-12-16-10-21(11-17(13-22)24-16)9-15-6-4-14(8-20)5-7-15/h4-7,16-17H,9-13H2,1-3H3/t16-,17+.
What are the key properties of tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 129385175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).