2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

C15H18F2N2O4S — CID 67292068

IUPAC2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCc1ccc(C(=O)N2CC(F)(F)OC3(CCN(C(=O)O)CC3)C2)s1
InChIInChI=1S/C15H18F2N2O4S/c1-10-2-3-11(24-10)12(20)19-8-14(23-15(16,17)9-19)4-6-18(7-5-14)13(21)22/h2-3H,4-9H2,1H3,(H,21,22)
InChIKeyGYGBAKAJUUHUGI-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.63
Rot. Bonds1

About 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 67292068) has the molecular formula C15H18F2N2O4S and a molecular weight of 360.38 g/mol. Its IUPAC name is 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID67292068
Molecular FormulaC15H18F2N2O4S
Molecular Weight360.38 g/mol
Exact Mass360.10
IUPAC Name2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCc1ccc(C(=O)N2CC(F)(F)OC3(CCN(C(=O)O)CC3)C2)s1
InChIInChI=1S/C15H18F2N2O4S/c1-10-2-3-11(24-10)12(20)19-8-14(23-15(16,17)9-19)4-6-18(7-5-14)13(21)22/h2-3H,4-9H2,1H3,(H,21,22)
InChIKeyGYGBAKAJUUHUGI-UHFFFAOYSA-N
XLogP2.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid with MolForge

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Related Compounds

[5-(Morpholine-4-carbonyl)-thiophen-2-yl]-morpholin-4-yl-methanone
CID 723574
[9-(2-Methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone
CID 97450876
4-[4-Fluoro-1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]morpholine
CID 124078980
4-Methyl-9-(2-thienylcarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 77097067
[9-(2-Methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742303
Phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 118742307
1-[4-[(5-Methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743508
[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021931
(2,2-Difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone
CID 57988953
Tert-butyl 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 57989071
(2,2-Difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)(5-methylthiophen-2-yl)methanone trifluoroacetate
CID 67291912
(5-Ethylthiophen-3-yl)(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone trifluoroacetate
CID 67292030

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 67292068) is 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is Cc1ccc(C(=O)N2CC(F)(F)OC3(CCN(C(=O)O)CC3)C2)s1.
What is the InChIKey of 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is GYGBAKAJUUHUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O4S/c1-10-2-3-11(24-10)12(20)19-8-14(23-15(16,17)9-19)4-6-18(7-5-14)13(21)22/h2-3H,4-9H2,1H3,(H,21,22).
What are the key properties of 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 360.38 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 67292068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).