9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H27NO3 — CID 171951617

IUPAC9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC=C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H27NO3/c1-28-15-17-13-18-7-6-8-19(14-17)26(18)25(27)29-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-12,15,18-19,24H,6-8,13-14,16H2,1H3
InChIKeyXZDWAOYHEHKBPE-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.48
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951617) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951617
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC=C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H27NO3/c1-28-15-17-13-18-7-6-8-19(14-17)26(18)25(27)29-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-12,15,18-19,24H,6-8,13-14,16H2,1H3
InChIKeyXZDWAOYHEHKBPE-UHFFFAOYSA-N
XLogP5.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951277
9H-fluoren-9-ylmethyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951230
9H-fluoren-9-ylmethyl 3-amino-3-carbamoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936457
3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 171936295
2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid
CID 171951541
9H-fluoren-9-ylmethyl 3-(fluorosulfonylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937374
9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938633
9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938535
9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947977
9H-fluoren-9-ylmethyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937831
9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949323
9H-fluoren-9-ylmethyl 3-[2-(dimethoxymethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963597

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951617) is 9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate is COC=C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is XZDWAOYHEHKBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-28-15-17-13-18-7-6-8-19(14-17)26(18)25(27)29-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-12,15,18-19,24H,6-8,13-14,16H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).