benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H27NO5 — CID 171948913

IUPACbenzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1ccccc1C1OCCO1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO5/c27-23(21-8-4-5-9-22(21)24-29-12-13-30-24)18-14-19-10-11-20(15-18)26(19)25(28)31-16-17-6-2-1-3-7-17/h1-9,18-20,24H,10-16H2
InChIKeySOBHECREJVCOSQ-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.49
Rot. Bonds5

About benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171948913) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171948913
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namebenzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1ccccc1C1OCCO1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO5/c27-23(21-8-4-5-9-22(21)24-29-12-13-30-24)18-14-19-10-11-20(15-18)26(19)25(28)31-16-17-6-2-1-3-7-17/h1-9,18-20,24H,10-16H2
InChIKeySOBHECREJVCOSQ-UHFFFAOYSA-N
XLogP4.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947733
benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945913
benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945240
benzyl 7-(2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950958
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 (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
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-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171948913) is benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(c1ccccc1C1OCCO1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SOBHECREJVCOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c27-23(21-8-4-5-9-22(21)24-29-12-13-30-24)18-14-19-10-11-20(15-18)26(19)25(28)31-16-17-6-2-1-3-7-17/h1-9,18-20,24H,10-16H2.
What are the key properties of benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(1,3-dioxolan-2-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171948913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).