benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H25NO3 — CID 171945913

IUPACbenzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1cccc2c1CC=C2)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO3/c27-24(23-11-5-9-18-8-4-10-22(18)23)19-14-20-12-13-21(15-19)26(20)25(28)29-16-17-6-2-1-3-7-17/h1-9,11,19-21H,10,12-16H2
InChIKeyAAXYQYWCXNUORQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.02
Rot. Bonds4

About benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171945913) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171945913
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Namebenzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1cccc2c1CC=C2)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO3/c27-24(23-11-5-9-18-8-4-10-22(18)23)19-14-20-12-13-21(15-19)26(20)25(28)29-16-17-6-2-1-3-7-17/h1-9,11,19-21H,10,12-16H2
InChIKeyAAXYQYWCXNUORQ-UHFFFAOYSA-N
XLogP5.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945923
tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945922
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3H-inden-4-yl)methanone
CID 171945930
benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947733
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-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945240
benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-[3-(dimethylamino)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946462

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171945913) is benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(c1cccc2c1CC=C2)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AAXYQYWCXNUORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c27-24(23-11-5-9-18-8-4-10-22(18)23)19-14-20-12-13-21(15-19)26(20)25(28)29-16-17-6-2-1-3-7-17/h1-9,11,19-21H,10,12-16H2.
What are the key properties of benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171945913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).