benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H29NO3 — CID 171939289

IUPACbenzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(C1CC2CCCC(C1)N2C(=O)OCc1ccccc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H29NO3/c32-29(28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28)21-17-22-11-8-12-23(18-21)31(22)30(33)34-19-20-9-2-1-3-10-20/h1-7,9-10,13-16,21-23,28H,8,11-12,17-19H2
InChIKeyYCJYWQGDIDTOSA-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.34
Rot. Bonds4

About benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171939289) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171939289
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Namebenzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(C1CC2CCCC(C1)N2C(=O)OCc1ccccc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H29NO3/c32-29(28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28)21-17-22-11-8-12-23(18-21)31(22)30(33)34-19-20-9-2-1-3-10-20/h1-7,9-10,13-16,21-23,28H,8,11-12,17-19H2
InChIKeyYCJYWQGDIDTOSA-UHFFFAOYSA-N
XLogP6.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940634
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938683
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937329
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939113
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938078
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939314

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171939289) is benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(C1CC2CCCC(C1)N2C(=O)OCc1ccccc1)C1c2ccccc2-c2ccccc21.
What is the InChIKey of benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YCJYWQGDIDTOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c32-29(28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28)21-17-22-11-8-12-23(18-21)31(22)30(33)34-19-20-9-2-1-3-10-20/h1-7,9-10,13-16,21-23,28H,8,11-12,17-19H2.
What are the key properties of benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171939289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).