ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate

C15H18ClNO3 — CID 118904901

IUPACethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate
SMILESCCOC(=O)c1cc(N2CCC3(CC2)CO3)ccc1Cl
InChIInChI=1S/C15H18ClNO3/c1-2-19-14(18)12-9-11(3-4-13(12)16)17-7-5-15(6-8-17)10-20-15/h3-4,9H,2,5-8,10H2,1H3
InChIKeyMSSMURJPFLFOAV-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.89
Rot. Bonds3

About ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate

ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate (PubChem CID 118904901) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate
PubChem CID118904901
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Nameethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate
SMILESCCOC(=O)c1cc(N2CCC3(CC2)CO3)ccc1Cl
InChIInChI=1S/C15H18ClNO3/c1-2-19-14(18)12-9-11(3-4-13(12)16)17-7-5-15(6-8-17)10-20-15/h3-4,9H,2,5-8,10H2,1H3
InChIKeyMSSMURJPFLFOAV-UHFFFAOYSA-N
XLogP2.89
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate?
The IUPAC name of ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate (CID 118904901) is ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate.
What is the SMILES notation for ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate?
The canonical SMILES for ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate is CCOC(=O)c1cc(N2CCC3(CC2)CO3)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate?
The InChIKey is MSSMURJPFLFOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-2-19-14(18)12-9-11(3-4-13(12)16)17-7-5-15(6-8-17)10-20-15/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate?
ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate has a molecular weight of 295.77 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate is sourced from PubChem (CID 118904901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).