benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate

C14H17NO3 — CID 71649497

IUPACbenzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC2(CO2)C1
InChIInChI=1S/C14H17NO3/c16-13(17-9-12-5-2-1-3-6-12)15-8-4-7-14(10-15)11-18-14/h1-3,5-6H,4,7-11H2
InChIKeyVXHCCNHBPGQJKU-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.19
Rot. Bonds2

About benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate

benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate (PubChem CID 71649497) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
PubChem CID71649497
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC2(CO2)C1
InChIInChI=1S/C14H17NO3/c16-13(17-9-12-5-2-1-3-6-12)15-8-4-7-14(10-15)11-18-14/h1-3,5-6H,4,7-11H2
InChIKeyVXHCCNHBPGQJKU-UHFFFAOYSA-N
XLogP2.19
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142
2-(3-hydroxy-1-phenylmethoxycarbonylpiperidin-3-yl)acetic acid
CID 163342503
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
benzyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98124909
3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 167708022
benzyl 2-methyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 118883097

Frequently Asked Questions

What is the IUPAC name of benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate?
The IUPAC name of benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate (CID 71649497) is benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate?
The canonical SMILES for benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate is O=C(OCc1ccccc1)N1CCCC2(CO2)C1.
What is the InChIKey of benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate?
The InChIKey is VXHCCNHBPGQJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13(17-9-12-5-2-1-3-6-12)15-8-4-7-14(10-15)11-18-14/h1-3,5-6H,4,7-11H2.
What are the key properties of benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate?
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 71649497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).