benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H23N3O4 — CID 171943896

IUPACbenzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ncc(C(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C21H23N3O4/c1-27-20-22-11-16(12-23-20)19(25)15-9-17-7-8-18(10-15)24(17)21(26)28-13-14-5-3-2-4-6-14/h2-6,11-12,15,17-18H,7-10,13H2,1H3
InChIKeyNMCQYOCKBCYSQY-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.25
Rot. Bonds5

About benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171943896) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171943896
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namebenzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ncc(C(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C21H23N3O4/c1-27-20-22-11-16(12-23-20)19(25)15-9-17-7-8-18(10-15)24(17)21(26)28-13-14-5-3-2-4-6-14/h2-6,11-12,15,17-18H,7-10,13H2,1H3
InChIKeyNMCQYOCKBCYSQY-UHFFFAOYSA-N
XLogP3.25
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940386
benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943099
benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941339
benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948774
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942349
benzyl 3-[3-(dimethylamino)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946462
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-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171943896) is benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ncc(C(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NMCQYOCKBCYSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-20-22-11-16(12-23-20)19(25)15-9-17-7-8-18(10-15)24(17)21(26)28-13-14-5-3-2-4-6-14/h2-6,11-12,15,17-18H,7-10,13H2,1H3.
What are the key properties of benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171943896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).