benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H25N3O3 — CID 171945240

IUPACbenzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nn(C)cc1C(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H25N3O3/c1-14-19(12-23(2)22-14)20(25)16-10-17-8-9-18(11-16)24(17)21(26)27-13-15-6-4-3-5-7-15/h3-7,12,16-18H,8-11,13H2,1-2H3
InChIKeyYRMUBWFUYOOZHF-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.49
Rot. Bonds4

About benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171945240) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171945240
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namebenzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nn(C)cc1C(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H25N3O3/c1-14-19(12-23(2)22-14)20(25)16-10-17-8-9-18(11-16)24(17)21(26)27-13-15-6-4-3-5-7-15/h3-7,12,16-18H,8-11,13H2,1-2H3
InChIKeyYRMUBWFUYOOZHF-UHFFFAOYSA-N
XLogP3.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937565
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940450
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948913
benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943896
benzyl 3-(2-methylbut-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938261
benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950196
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941339
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171945240) is benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1nn(C)cc1C(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YRMUBWFUYOOZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-19(12-23(2)22-14)20(25)16-10-17-8-9-18(11-16)24(17)21(26)27-13-15-6-4-3-5-7-15/h3-7,12,16-18H,8-11,13H2,1-2H3.
What are the key properties of benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171945240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).