tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C25H35N3O3 — CID 66629727

IUPACtert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C(=O)N2CC3CCC(CC3)C2)cc1
InChIInChI=1S/C25H35N3O3/c1-25(2,3)31-24(30)28-16-21-12-22(28)15-27(21)20-10-8-19(9-11-20)23(29)26-13-17-4-5-18(14-26)7-6-17/h8-11,17-18,21-22H,4-7,12-16H2,1-3H3/t17?,18?,21-,22-/m0/s1
InChIKeyYZJFUTTZGYPOOQ-OWXVKCJTSA-N
MW425.57 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 66629727) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID66629727
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nametert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C(=O)N2CC3CCC(CC3)C2)cc1
InChIInChI=1S/C25H35N3O3/c1-25(2,3)31-24(30)28-16-21-12-22(28)15-27(21)20-10-8-19(9-11-20)23(29)26-13-17-4-5-18(14-26)7-6-17/h8-11,17-18,21-22H,4-7,12-16H2,1-3H3/t17?,18?,21-,22-/m0/s1
InChIKeyYZJFUTTZGYPOOQ-OWXVKCJTSA-N
XLogP4.15
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S,4S)-5-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 90909826
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66877515
tert-butyl (1R,4R)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177948
tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 143666620
tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639821
tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906255
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 66629727) is tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C(=O)N2CC3CCC(CC3)C2)cc1.
What is the InChIKey of tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YZJFUTTZGYPOOQ-OWXVKCJTSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-25(2,3)31-24(30)28-16-21-12-22(28)15-27(21)20-10-8-19(9-11-20)23(29)26-13-17-4-5-18(14-26)7-6-17/h8-11,17-18,21-22H,4-7,12-16H2,1-3H3/t17?,18?,21-,22-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 66629727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).