benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate

C21H21FN2O5 — CID 12970197

IUPACbenzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate
SMILESO=C(Cc1ccc(F)cc1)N1CC2(CN1C(=O)OCc1ccccc1)OCCO2
InChIInChI=1S/C21H21FN2O5/c22-18-8-6-16(7-9-18)12-19(25)23-14-21(28-10-11-29-21)15-24(23)20(26)27-13-17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyHPNIPYAKSLBCIO-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.51
Rot. Bonds4

About benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate

benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate (PubChem CID 12970197) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate
PubChem CID12970197
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Namebenzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate
SMILESO=C(Cc1ccc(F)cc1)N1CC2(CN1C(=O)OCc1ccccc1)OCCO2
InChIInChI=1S/C21H21FN2O5/c22-18-8-6-16(7-9-18)12-19(25)23-14-21(28-10-11-29-21)15-24(23)20(26)27-13-17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyHPNIPYAKSLBCIO-UHFFFAOYSA-N
XLogP2.51
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate with MolForge

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Related Compounds

3-[(2R)-2-(4-fluorophenyl)-2-phenylmethoxyacetyl]-1,3-oxazolidin-2-one
CID 134945067
2-(2-fluorophenyl)-1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethanone
CID 164642263
2-[2-(4-Fluorophenyl)acetyl]4-methylene-pyrazolidine-1-carboxylic acid benzyl ester
CID 12970154
2-[2-(4-Fluorophenyl)acetyl]-4-oxo-pyrazolidine-1-carboxylic acid benzyl ester
CID 12970155
Morpholine-4-carboxylic acid 1-benzyloxycarbonyl-2-[2-(4-fluorophenyl)acetyl]-pyrazolidin-4-yl ester
CID 20724738
2-[2-(4-Fluorophenyl)acetyl]-4-hydroxypyrazolidine-1-carboxylic acid benzyl ester
CID 20724744
2-[2-(4-Fluorophenyl)acetyl]4-methoxy-pyrazolidine-1-carboxylic acid benzyl ester
CID 20724745
2-[2-(4-Fluorophenyl)acetyl]4-morpholin-4-yl-pyrazolidine-1-carboxylic acid benzyl ester
CID 20724746
2-[2-(4-Fluorophenyl)acetyl]-4-(2,2-dimethylpropionyloxy) pyrazolidine-1-carboxylic acid 1-benzyl ester
CID 20724747
Benzyl 4-(dimethylamino)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate
CID 20724749
(S)-3-{4-[2-(4-fluorophenyl)-[1,3]-dioxolan-2-yl]butyryl}-4-phenyloxazolidin-2-one
CID 24983530
Benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate
CID 71102798

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate (CID 12970197) is benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate is O=C(Cc1ccc(F)cc1)N1CC2(CN1C(=O)OCc1ccccc1)OCCO2.
What is the InChIKey of benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate?
The InChIKey is HPNIPYAKSLBCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c22-18-8-6-16(7-9-18)12-19(25)23-14-21(28-10-11-29-21)15-24(23)20(26)27-13-17-4-2-1-3-5-17/h1-9H,10-15H2.
What are the key properties of benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate?
benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[2-(4-fluorophenyl)acetyl]-1,4-dioxa-7,8-diazaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 12970197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).