tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C16H29N3O3 — CID 76741177

IUPACtert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2C(=O)C(N)C(C)(C)C
InChIInChI=1S/C16H29N3O3/c1-15(2,3)12(17)13(20)18-8-11-7-10(18)9-19(11)14(21)22-16(4,5)6/h10-12H,7-9,17H2,1-6H3
InChIKeyQGSPTOFBLOVRRT-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.58
Rot. Bonds1

About tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 76741177) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID76741177
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nametert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2C(=O)C(N)C(C)(C)C
InChIInChI=1S/C16H29N3O3/c1-15(2,3)12(17)13(20)18-8-11-7-10(18)9-19(11)14(21)22-16(4,5)6/h10-12H,7-9,17H2,1-6H3
InChIKeyQGSPTOFBLOVRRT-UHFFFAOYSA-N
XLogP1.58
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-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 5-(2-aminopropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91251971
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91236475
tert-butyl (1S,4S)-5-(bicyclo[1.1.0]butane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167958617
(2R)-2-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-3,3-dimethylbutan-1-one
CID 103929735
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
tert-butyl (1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 28820406
tert-butyl N-[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70254788
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 16638717
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 76741177) is tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)C(N)C(C)(C)C.
What is the InChIKey of tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QGSPTOFBLOVRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-15(2,3)12(17)13(20)18-8-11-7-10(18)9-19(11)14(21)22-16(4,5)6/h10-12H,7-9,17H2,1-6H3.
What are the key properties of tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 76741177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).