tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H29NO3 — CID 171945922

IUPACtert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cccc3c1CC=C3)C2
InChIInChI=1S/C23H29NO3/c1-23(2,3)27-22(26)24-17-9-6-10-18(24)14-16(13-17)21(25)20-12-5-8-15-7-4-11-19(15)20/h4-5,7-8,12,16-18H,6,9-11,13-14H2,1-3H3
InChIKeyCRKBICAZCDYKCG-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.01
Rot. Bonds2

About tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171945922) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171945922
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nametert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cccc3c1CC=C3)C2
InChIInChI=1S/C23H29NO3/c1-23(2,3)27-22(26)24-17-9-6-10-18(24)14-16(13-17)21(25)20-12-5-8-15-7-4-11-19(15)20/h4-5,7-8,12,16-18H,6,9-11,13-14H2,1-3H3
InChIKeyCRKBICAZCDYKCG-UHFFFAOYSA-N
XLogP5.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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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
benzyl 3-(3H-indene-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945913
tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950392
tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940756
tert-butyl 3-(1H-indene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945947
tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948722
tert-butyl 3-(4-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940608
tert-butyl 3-(4,5-difluoro-2-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940534
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 3-(6-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943980
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171945922) is tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cccc3c1CC=C3)C2.
What is the InChIKey of tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is CRKBICAZCDYKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-23(2,3)27-22(26)24-17-9-6-10-18(24)14-16(13-17)21(25)20-12-5-8-15-7-4-11-19(15)20/h4-5,7-8,12,16-18H,6,9-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171945922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).