benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate

C17H21NO4 — CID 146167674

IUPACbenzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)[C@H]2CCC(=O)[C@@H]1C2
InChIInChI=1S/C17H21NO4/c1-21-16-10-18(13-7-8-15(19)14(16)9-13)17(20)22-11-12-5-3-2-4-6-12/h2-6,13-14,16H,7-11H2,1H3/t13-,14-,16-/m0/s1
InChIKeyUYZIRLDZEXVVFL-DZKIICNBSA-N
MW303.36 g/mol
LogP2.39
Rot. Bonds3

About benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate

benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate (PubChem CID 146167674) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
PubChem CID146167674
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namebenzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)[C@H]2CCC(=O)[C@@H]1C2
InChIInChI=1S/C17H21NO4/c1-21-16-10-18(13-7-8-15(19)14(16)9-13)17(20)22-11-12-5-3-2-4-6-12/h2-6,13-14,16H,7-11H2,1H3/t13-,14-,16-/m0/s1
InChIKeyUYZIRLDZEXVVFL-DZKIICNBSA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl 3-methoxy-2-(methylcarbamoyl)azetidine-1-carboxylate
CID 69328945
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3R,3aR,6aS)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 154809480
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 129379581
benzyl 2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 57474919
benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 146167676
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 86591297
benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 58739371

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The IUPAC name of benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate (CID 146167674) is benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate.
What is the SMILES notation for benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The canonical SMILES for benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate is CO[C@H]1CN(C(=O)OCc2ccccc2)[C@H]2CCC(=O)[C@@H]1C2.
What is the InChIKey of benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The InChIKey is UYZIRLDZEXVVFL-DZKIICNBSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-16-10-18(13-7-8-15(19)14(16)9-13)17(20)22-11-12-5-3-2-4-6-12/h2-6,13-14,16H,7-11H2,1H3/t13-,14-,16-/m0/s1.
What are the key properties of benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate is sourced from PubChem (CID 146167674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).