ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate

C20H25N3O4 — CID 23435705

IUPACethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate
SMILESCCOC(=O)CCCN1CCC2(CC1)CN(c1ccc(C#N)cc1)C(=O)O2
InChIInChI=1S/C20H25N3O4/c1-2-26-18(24)4-3-11-22-12-9-20(10-13-22)15-23(19(25)27-20)17-7-5-16(14-21)6-8-17/h5-8H,2-4,9-13,15H2,1H3
InChIKeyPGUZVBOWQMOOMI-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.69
Rot. Bonds6

About ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate

ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate (PubChem CID 23435705) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate
PubChem CID23435705
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nameethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate
SMILESCCOC(=O)CCCN1CCC2(CC1)CN(c1ccc(C#N)cc1)C(=O)O2
InChIInChI=1S/C20H25N3O4/c1-2-26-18(24)4-3-11-22-12-9-20(10-13-22)15-23(19(25)27-20)17-7-5-16(14-21)6-8-17/h5-8H,2-4,9-13,15H2,1H3
InChIKeyPGUZVBOWQMOOMI-UHFFFAOYSA-N
XLogP2.69
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate?
The IUPAC name of ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate (CID 23435705) is ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate?
The canonical SMILES for ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate is CCOC(=O)CCCN1CCC2(CC1)CN(c1ccc(C#N)cc1)C(=O)O2.
What is the InChIKey of ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate?
The InChIKey is PGUZVBOWQMOOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-2-26-18(24)4-3-11-22-12-9-20(10-13-22)15-23(19(25)27-20)17-7-5-16(14-21)6-8-17/h5-8H,2-4,9-13,15H2,1H3.
What are the key properties of ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate?
ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate has a molecular weight of 371.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate is sourced from PubChem (CID 23435705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).