tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C19H25N3O3 — CID 66892831

IUPACtert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2Cc1cc(N)cc2ccoc12
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(23)22-11-15-8-16(22)10-21(15)9-13-7-14(20)6-12-4-5-24-17(12)13/h4-7,15-16H,8-11,20H2,1-3H3/t15-,16-/m0/s1
InChIKeyCGULOVQFYWYRQD-HOTGVXAUSA-N
MW343.43 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 66892831) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID66892831
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2Cc1cc(N)cc2ccoc12
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(23)22-11-15-8-16(22)10-21(15)9-13-7-14(20)6-12-4-5-24-17(12)13/h4-7,15-16H,8-11,20H2,1-3H3/t15-,16-/m0/s1
InChIKeyCGULOVQFYWYRQD-HOTGVXAUSA-N
XLogP3.21
TPSA71.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906366
tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 66893689
tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 66893651
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164861803
tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59229809
tert-butyl (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68770275
tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652673
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277
tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate
CID 66893515

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 66892831) is tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2Cc1cc(N)cc2ccoc12.
What is the InChIKey of tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CGULOVQFYWYRQD-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)25-18(23)22-11-15-8-16(22)10-21(15)9-13-7-14(20)6-12-4-5-24-17(12)13/h4-7,15-16H,8-11,20H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 66892831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).