4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid

C16H19N3O4 — CID 134789729

IUPAC4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCC2(CC1)CC(c1cccnc1)=NO2
InChIInChI=1S/C16H19N3O4/c20-14(3-4-15(21)22)19-8-5-16(6-9-19)10-13(18-23-16)12-2-1-7-17-11-12/h1-2,7,11H,3-6,8-10H2,(H,21,22)
InChIKeyVEFGCFKPOGOJFS-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.43
Rot. Bonds4

About 4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid

4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid (PubChem CID 134789729) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid
PubChem CID134789729
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCC2(CC1)CC(c1cccnc1)=NO2
InChIInChI=1S/C16H19N3O4/c20-14(3-4-15(21)22)19-8-5-16(6-9-19)10-13(18-23-16)12-2-1-7-17-11-12/h1-2,7,11H,3-6,8-10H2,(H,21,22)
InChIKeyVEFGCFKPOGOJFS-UHFFFAOYSA-N
XLogP1.43
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 69317469
2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
CID 76685034
4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
CID 76684782
1-[3-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propan-1-one
CID 123292550
4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid
CID 123360896
2,2-diphenyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)propan-1-one
CID 69279340
9-(cyclopentylmethyl)-3-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134789473
3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one
CID 69323414
5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate
CID 144649404
1-(3-tert-butyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one
CID 69328574
3-(3-methoxyphenyl)-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69322981
4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96563642

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid (CID 134789729) is 4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid is O=C(O)CCC(=O)N1CCC2(CC1)CC(c1cccnc1)=NO2.
What is the InChIKey of 4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid?
The InChIKey is VEFGCFKPOGOJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-14(3-4-15(21)22)19-8-5-16(6-9-19)10-13(18-23-16)12-2-1-7-17-11-12/h1-2,7,11H,3-6,8-10H2,(H,21,22).
What are the key properties of 4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid?
4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid is sourced from PubChem (CID 134789729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).