tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

C18H24N2O4 — CID 146589302

IUPACtert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(OC(=O)c3ccc(N)cc3)C1C2
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20-10-11-8-14(20)15(9-11)23-16(21)12-4-6-13(19)7-5-12/h4-7,11,14-15H,8-10,19H2,1-3H3
InChIKeyDYXFHTWIJRHFIP-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146589302) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146589302
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(OC(=O)c3ccc(N)cc3)C1C2
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20-10-11-8-14(20)15(9-11)23-16(21)12-4-6-13(19)7-5-12/h4-7,11,14-15H,8-10,19H2,1-3H3
InChIKeyDYXFHTWIJRHFIP-UHFFFAOYSA-N
XLogP2.82
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.82
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,4S,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 124710459
tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 140786987
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 90413111
tert-butyl 6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876498
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662915
tert-butyl 4-(4-aminophenoxy)-3-fluoropiperidine-1-carboxylate
CID 142395386
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328033

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146589302) is tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC(OC(=O)c3ccc(N)cc3)C1C2.
What is the InChIKey of tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DYXFHTWIJRHFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20-10-11-8-14(20)15(9-11)23-16(21)12-4-6-13(19)7-5-12/h4-7,11,14-15H,8-10,19H2,1-3H3.
What are the key properties of tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146589302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).