benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C26H33NO4 — CID 171941606

IUPACbenzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(C1CC2COCC(C1)N2C(=O)OCc1ccccc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H33NO4/c28-25(24-19-7-17-6-18(9-19)10-20(24)8-17)21-11-22-14-30-15-23(12-21)27(22)26(29)31-13-16-4-2-1-3-5-16/h1-5,17-24H,6-15H2
InChIKeyDQLSVFZIKBJPRY-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.44
Rot. Bonds4

About benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171941606) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171941606
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Namebenzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(C1CC2COCC(C1)N2C(=O)OCc1ccccc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H33NO4/c28-25(24-19-7-17-6-18(9-19)10-20(24)8-17)21-11-22-14-30-15-23(12-21)27(22)26(29)31-13-16-4-2-1-3-5-16/h1-5,17-24H,6-15H2
InChIKeyDQLSVFZIKBJPRY-UHFFFAOYSA-N
XLogP4.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 7-(4-phenylmethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949183
benzyl 7-(2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950958
benzyl 7-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328
benzyl 7-(2-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938281
benzyl 7-(3-methoxypropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938209
benzyl 3-hydroxy-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937034
benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938643
benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938742
benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943344
benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951286

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171941606) is benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(C1CC2COCC(C1)N2C(=O)OCc1ccccc1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DQLSVFZIKBJPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c28-25(24-19-7-17-6-18(9-19)10-20(24)8-17)21-11-22-14-30-15-23(12-21)27(22)26(29)31-13-16-4-2-1-3-5-16/h1-5,17-24H,6-15H2.
What are the key properties of benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171941606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).