tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C19H30N4O3 — CID 163980850

IUPACtert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC1(N)CC=C(C(=O)N2CC3CCCC(C2)N3C(=O)OC(C)(C)C)C=N1
InChIInChI=1S/C19H30N4O3/c1-18(2,3)26-17(25)23-14-6-5-7-15(23)12-22(11-14)16(24)13-8-9-19(4,20)21-10-13/h8,10,14-15H,5-7,9,11-12,20H2,1-4H3
InChIKeySYGCLPCZCRTXNZ-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.06
Rot. Bonds1

About tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 163980850) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID163980850
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Nametert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC1(N)CC=C(C(=O)N2CC3CCCC(C2)N3C(=O)OC(C)(C)C)C=N1
InChIInChI=1S/C19H30N4O3/c1-18(2,3)26-17(25)23-14-6-5-7-15(23)12-22(11-14)16(24)13-8-9-19(4,20)21-10-13/h8,10,14-15H,5-7,9,11-12,20H2,1-4H3
InChIKeySYGCLPCZCRTXNZ-UHFFFAOYSA-N
XLogP2.06
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639821
3-amino-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936433
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 86803871
tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639769
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 69445076
tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 161035412
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 163980850) is tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is CC1(N)CC=C(C(=O)N2CC3CCCC(C2)N3C(=O)OC(C)(C)C)C=N1.
What is the InChIKey of tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is SYGCLPCZCRTXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-18(2,3)26-17(25)23-14-6-5-7-15(23)12-22(11-14)16(24)13-8-9-19(4,20)21-10-13/h8,10,14-15H,5-7,9,11-12,20H2,1-4H3.
What are the key properties of tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 163980850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).