benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate

C21H22FNO4 — CID 59050069

IUPACbenzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(F)cc2)C2(C1)OCCO2
InChIInChI=1S/C21H22FNO4/c22-18-8-6-17(7-9-18)19-10-11-23(15-21(19)26-12-13-27-21)20(24)25-14-16-4-2-1-3-5-16/h1-9,19H,10-15H2
InChIKeyYVUHCXRKQMOKQN-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.69
Rot. Bonds3

About benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate

benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate (PubChem CID 59050069) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate
PubChem CID59050069
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Namebenzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(F)cc2)C2(C1)OCCO2
InChIInChI=1S/C21H22FNO4/c22-18-8-6-17(7-9-18)19-10-11-23(15-21(19)26-12-13-27-21)20(24)25-14-16-4-2-1-3-5-16/h1-9,19H,10-15H2
InChIKeyYVUHCXRKQMOKQN-UHFFFAOYSA-N
XLogP3.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Oxapium Iodide
CID 168884
Piperidinium, 1-((2,2-diphenyl-1,3-dioxolan-4-yl)methyl)-1-methyl-, iodide (1:1)
CID 210301
Oxapium
CID 4613
4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
CID 127027489
4-benzyl-1-[[(2S,4S)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
CID 127027492
4-Benzyl-1-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperidine
CID 127028730
8-Methyl-2,2-diphenyl-1,3-dioxa-8-aza-spiro[4.5]decane
CID 14460961
1,3-Dioxolane, 2,2-diphenyl-4-(1-methyl-2-piperidyl)-
CID 59209
2,2-Diphenyl-4-piperidinomethyl-1,3-dioxolane
CID 197998
Piperidine, 1-(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-ylmethyl)-, hydrochloride
CID 3050028
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-propylpiperidine
CID 44276033
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methylpiperidine
CID 44276165

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate?
The IUPAC name of benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate (CID 59050069) is benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate.
What is the SMILES notation for benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate?
The canonical SMILES for benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate is O=C(OCc1ccccc1)N1CCC(c2ccc(F)cc2)C2(C1)OCCO2.
What is the InChIKey of benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate?
The InChIKey is YVUHCXRKQMOKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c22-18-8-6-17(7-9-18)19-10-11-23(15-21(19)26-12-13-27-21)20(24)25-14-16-4-2-1-3-5-16/h1-9,19H,10-15H2.
What are the key properties of benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate?
benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 59050069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).