tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C19H29N3O3 — CID 164518063

IUPACtert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(CCN)cc3)C[C@H](C1)O2
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(23)22-12-16-10-21(11-17(13-22)24-16)15-6-4-14(5-7-15)8-9-20/h4-7,16-17H,8-13,20H2,1-3H3/t16-,17+
InChIKeyAONDVRCWRDGLRK-CALCHBBNSA-N
MW347.46 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 164518063) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID164518063
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(CCN)cc3)C[C@H](C1)O2
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(23)22-12-16-10-21(11-17(13-22)24-16)15-6-4-14(5-7-15)8-9-20/h4-7,16-17H,8-13,20H2,1-3H3/t16-,17+
InChIKeyAONDVRCWRDGLRK-CALCHBBNSA-N
XLogP2.01
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540402
tert-butyl 7-[4-(1-aminopropan-2-yl)-2,5-difluorophenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 153320926
tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129385175
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 22179854
tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 176894288
tert-butyl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 67500751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 164518063) is tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(CCN)cc3)C[C@H](C1)O2.
What is the InChIKey of tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is AONDVRCWRDGLRK-CALCHBBNSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)25-18(23)22-12-16-10-21(11-17(13-22)24-16)15-6-4-14(5-7-15)8-9-20/h4-7,16-17H,8-13,20H2,1-3H3/t16-,17+.
What are the key properties of tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 164518063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).