benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

C21H20ClFN2O4 — CID 56763739

IUPACbenzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CN(c1ccc(Cl)cc1F)C(=O)O2
InChIInChI=1S/C21H20ClFN2O4/c22-16-6-7-18(17(23)12-16)25-14-21(29-20(25)27)8-10-24(11-9-21)19(26)28-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyASMZRSOXDAQXQW-UHFFFAOYSA-N
MW418.85 g/mol
LogP4.61
Rot. Bonds3

About benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 56763739) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID56763739
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Namebenzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CN(c1ccc(Cl)cc1F)C(=O)O2
InChIInChI=1S/C21H20ClFN2O4/c22-16-6-7-18(17(23)12-16)25-14-21(29-20(25)27)8-10-24(11-9-21)19(26)28-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyASMZRSOXDAQXQW-UHFFFAOYSA-N
XLogP4.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

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CID 164862844
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CID 178030777
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CID 97169066
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
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benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate
CID 23109320
benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 167708022
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(5R)-3-[3-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (CID 56763739) is benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)CN(c1ccc(Cl)cc1F)C(=O)O2.
What is the InChIKey of benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is ASMZRSOXDAQXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c22-16-6-7-18(17(23)12-16)25-14-21(29-20(25)27)8-10-24(11-9-21)19(26)28-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2.
What are the key properties of benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 418.85 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 56763739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).