9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C26H27NO3 — CID 171967554

IUPAC9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESC=CCCC1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H27NO3/c1-2-3-8-18-13-19-15-29-16-20(14-18)27(19)26(28)30-17-25-23-11-6-4-9-21(23)22-10-5-7-12-24(22)25/h2,4-7,9-13,19-20,25H,1,3,8,14-17H2
InChIKeyOSEKTIKBKQHZLU-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.30
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171967554) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171967554
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESC=CCCC1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H27NO3/c1-2-3-8-18-13-19-15-29-16-20(14-18)27(19)26(28)30-17-25-23-11-6-4-9-21(23)22-10-5-7-12-24(22)25/h2,4-7,9-13,19-20,25H,1,3,8,14-17H2
InChIKeyOSEKTIKBKQHZLU-UHFFFAOYSA-N
XLogP5.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967211
9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965983
9H-fluoren-9-ylmethyl 7-[(3,4-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965991
9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965262
9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966549
9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965524
9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966340
9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965238
9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966986
2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid
CID 171951541
9H-fluoren-9-ylmethyl 7-(2-bromo-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966874
9H-fluoren-9-ylmethyl 7-(2-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966286

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171967554) is 9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is C=CCCC1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is OSEKTIKBKQHZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-2-3-8-18-13-19-15-29-16-20(14-18)27(19)26(28)30-17-25-23-11-6-4-9-21(23)22-10-5-7-12-24(22)25/h2,4-7,9-13,19-20,25H,1,3,8,14-17H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171967554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).