tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H35N3O3 — CID 164809925

IUPACtert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOCC(N)Cc1ccc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H35N3O3/c1-5-27-15-17(23)12-16-6-8-18(9-7-16)24-13-19-10-11-20(14-24)25(19)21(26)28-22(2,3)4/h6-9,17,19-20H,5,10-15,23H2,1-4H3
InChIKeyGFVNUEKKLPRBHA-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.18
Rot. Bonds6

About tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164809925) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID164809925
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOCC(N)Cc1ccc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H35N3O3/c1-5-27-15-17(23)12-16-6-8-18(9-7-16)24-13-19-10-11-20(14-24)25(19)21(26)28-22(2,3)4/h6-9,17,19-20H,5,10-15,23H2,1-4H3
InChIKeyGFVNUEKKLPRBHA-UHFFFAOYSA-N
XLogP3.18
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.18
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 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167150532
tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163989040
tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164809930
tert-butyl 3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177022191
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164518051
tert-butyl 3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176613430
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 123747514
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl 3-(1-amino-2-ethoxyethyl)pyrrolidine-1-carboxylate
CID 107092558
tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170238998

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164809925) is tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCOCC(N)Cc1ccc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GFVNUEKKLPRBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-5-27-15-17(23)12-16-6-8-18(9-7-16)24-13-19-10-11-20(14-24)25(19)21(26)28-22(2,3)4/h6-9,17,19-20H,5,10-15,23H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164809925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).