9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C26H31NO2 — CID 171951277

IUPAC9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCC1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H31NO2/c1-2-8-18-15-19-9-7-10-20(16-18)27(19)26(28)29-17-25-23-13-5-3-11-21(23)22-12-4-6-14-24(22)25/h3-6,11-14,18-20,25H,2,7-10,15-17H2,1H3
InChIKeyUTMBQFGPQRYCOA-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.37
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951277) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951277
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCC1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H31NO2/c1-2-8-18-15-19-9-7-10-20(16-18)27(19)26(28)29-17-25-23-13-5-3-11-21(23)22-12-4-6-14-24(22)25/h3-6,11-14,18-20,25H,2,7-10,15-17H2,1H3
InChIKeyUTMBQFGPQRYCOA-UHFFFAOYSA-N
XLogP6.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 171936295
9H-fluoren-9-ylmethyl 3-(fluorosulfonylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937374
9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937278
9H-fluoren-9-ylmethyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951230
9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938535
9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951617
9H-fluoren-9-ylmethyl 7-(2-aminoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937160
9H-fluoren-9-ylmethyl 3-(3-methylbut-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938246
9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938633
9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945338
9H-fluoren-9-ylmethyl 3-(2-phenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943259
9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947977

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951277) is 9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCCC1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is UTMBQFGPQRYCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-2-8-18-15-19-9-7-10-20(16-18)27(19)26(28)29-17-25-23-13-5-3-11-21(23)22-12-4-6-14-24(22)25/h3-6,11-14,18-20,25H,2,7-10,15-17H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 6.37, 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-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).