benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

C28H35FN2O6 — CID 167708022

IUPACbenzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(CO)CC1.O=C(OCc1ccccc1)N1CCC2(CC1)CO2
InChIInChI=1S/C14H18FNO3.C14H17NO3/c15-14(11-17)6-8-16(9-7-14)13(18)19-10-12-4-2-1-3-5-12;16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(7-9-15)11-18-14/h1-5,17H,6-11H2;1-5H,6-11H2
InChIKeyZJZXWXWFGZKNHG-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.31
Rot. Bonds5

About benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 167708022) has the molecular formula C28H35FN2O6 and a molecular weight of 514.59 g/mol. Its IUPAC name is benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID167708022
Molecular FormulaC28H35FN2O6
Molecular Weight514.59 g/mol
Exact Mass514.25
IUPAC Namebenzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(CO)CC1.O=C(OCc1ccccc1)N1CCC2(CC1)CO2
InChIInChI=1S/C14H18FNO3.C14H17NO3/c15-14(11-17)6-8-16(9-7-14)13(18)19-10-12-4-2-1-3-5-12;16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(7-9-15)11-18-14/h1-5,17H,6-11H2;1-5H,6-11H2
InChIKeyZJZXWXWFGZKNHG-UHFFFAOYSA-N
XLogP4.31
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246

Frequently Asked Questions

What is the IUPAC name of benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate (CID 167708022) is benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate is O=C(OCc1ccccc1)N1CCC(F)(CO)CC1.O=C(OCc1ccccc1)N1CCC2(CC1)CO2.
What is the InChIKey of benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is ZJZXWXWFGZKNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3.C14H17NO3/c15-14(11-17)6-8-16(9-7-14)13(18)19-10-12-4-2-1-3-5-12;16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(7-9-15)11-18-14/h1-5,17H,6-11H2;1-5H,6-11H2.
What are the key properties of benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 514.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 167708022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).