tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C17H25N3O3 — CID 122652673

IUPACtert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1cc(N)ccc1N1CC2CC1CN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(21)20-10-12-8-13(20)9-19(12)14-6-5-11(18)7-15(14)22-4/h5-7,12-13H,8-10,18H2,1-4H3
InChIKeyXRMVYRNFXRZAEL-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 122652673) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID122652673
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1cc(N)ccc1N1CC2CC1CN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(21)20-10-12-8-13(20)9-19(12)14-6-5-11(18)7-15(14)22-4/h5-7,12-13H,8-10,18H2,1-4H3
InChIKeyXRMVYRNFXRZAEL-UHFFFAOYSA-N
XLogP2.48
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.48
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

5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154467323
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
tert-butyl (1S,4S)-5-(2-formyl-4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652633
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652834
tert-butyl (1S,4S)-5-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652791
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 143666620
tert-butyl (1R,4R)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 122652673) is tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COc1cc(N)ccc1N1CC2CC1CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XRMVYRNFXRZAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-16(21)20-10-12-8-13(20)9-19(12)14-6-5-11(18)7-15(14)22-4/h5-7,12-13H,8-10,18H2,1-4H3.
What are the key properties of tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 122652673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).