tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H27N3O3 — CID 170238998

IUPACtert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)c1cccc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C19H27N3O3/c1-12(23)15-6-5-7-16(17(15)20)21-10-13-8-9-14(11-21)22(13)18(24)25-19(2,3)4/h5-7,13-14H,8-11,20H2,1-4H3/t13-,14+
InChIKeyCGMDRUALVRVQGF-OKILXGFUSA-N
MW345.44 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170238998) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170238998
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)c1cccc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C19H27N3O3/c1-12(23)15-6-5-7-16(17(15)20)21-10-13-8-9-14(11-21)22(13)18(24)25-19(2,3)4/h5-7,13-14H,8-11,20H2,1-4H3/t13-,14+
InChIKeyCGMDRUALVRVQGF-OKILXGFUSA-N
XLogP3.06
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 155449656
tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164809930
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164518051
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 139578277
tert-butyl 3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177022191
tert-butyl (1R,5S)-3-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67184120
2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 115545789
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170238998) is tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(=O)c1cccc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CGMDRUALVRVQGF-OKILXGFUSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(23)15-6-5-7-16(17(15)20)21-10-13-8-9-14(11-21)22(13)18(24)25-19(2,3)4/h5-7,13-14H,8-11,20H2,1-4H3/t13-,14+.
What are the key properties of tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170238998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).