9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C27H29NO2 — CID 171967385

IUPAC9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(CC3CCC3)CC1CC2
InChIInChI=1S/C27H29NO2/c29-27(28-20-12-13-21(28)16-19(15-20)14-18-6-5-7-18)30-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-4,8-11,15,18,20-21,26H,5-7,12-14,16-17H2
InChIKeyDVLVQEVMLNRMKT-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.29
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171967385) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171967385
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(CC3CCC3)CC1CC2
InChIInChI=1S/C27H29NO2/c29-27(28-20-12-13-21(28)16-19(15-20)14-18-6-5-7-18)30-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-4,8-11,15,18,20-21,26H,5-7,12-14,16-17H2
InChIKeyDVLVQEVMLNRMKT-UHFFFAOYSA-N
XLogP6.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 3-(cyanomethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968678
9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966786
9H-fluoren-9-ylmethyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967711
9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966500
9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965200
9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966953
9H-fluoren-9-ylmethyl 3-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171936342
9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966699
9H-fluoren-9-ylmethyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966840
9H-fluoren-9-ylmethyl 3-(2-methylprop-1-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967733
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965575
9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965939

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171967385) is 9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(CC3CCC3)CC1CC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is DVLVQEVMLNRMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c29-27(28-20-12-13-21(28)16-19(15-20)14-18-6-5-7-18)30-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-4,8-11,15,18,20-21,26H,5-7,12-14,16-17H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 399.53 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171967385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).