2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

C16H21FN4O3 — CID 72837978

IUPAC2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCC(C(=O)O)N1CC2(CCC1=O)CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C16H21FN4O3/c1-11(14(23)24)21-10-16(3-2-13(21)22)4-6-20(7-5-16)15-18-8-12(17)9-19-15/h8-9,11H,2-7,10H2,1H3,(H,23,24)
InChIKeyBTEIWRHOJAYQSA-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.30
Rot. Bonds3

About 2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (PubChem CID 72837978) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
PubChem CID72837978
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCC(C(=O)O)N1CC2(CCC1=O)CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C16H21FN4O3/c1-11(14(23)24)21-10-16(3-2-13(21)22)4-6-20(7-5-16)15-18-8-12(17)9-19-15/h8-9,11H,2-7,10H2,1H3,(H,23,24)
InChIKeyBTEIWRHOJAYQSA-UHFFFAOYSA-N
XLogP1.30
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid with MolForge

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Related Compounds

1-{4-[4-(5-Fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butyl}-4,4-dimethyl-piperidine-2,6-dione
CID 13254321
8-{4-[4-(5-Fluoro-pyrimidin-2-yl)-piperazin-1-yl]-pentyl}-8-aza-spiro[4.5]decane-7,9-dione
CID 44292309
1-{4-[4-(5-Fluoro-pyrimidin-2-yl)-piperazin-1-yl]-pentyl}-4,4-dimethyl-piperidine-2,6-dione
CID 44292776
8-(5-Fluoro-2-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56890794
2-Acetyl-8-[(2-amino-5-pyrimidinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72898465
9-{[2-(Dimethylamino)pyrimidin-5-YL]methyl}-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70765931
1-[4-[4-(5-Fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one
CID 88735805
8-(5-Fluoro-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56887373
2-Acetyl-8-(5-fluoro-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56914310
2-(Cyclopropylcarbonyl)-8-(5-fluoro-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56918220
8-[4-(Dimethylamino)-5-fluoro-2-pyrimidinyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70716487
8-[4-(Dimethylamino)-5-fluoro-2-pyrimidinyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70746333

Frequently Asked Questions

What is the IUPAC name of 2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The IUPAC name of 2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (CID 72837978) is 2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.
What is the SMILES notation for 2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The canonical SMILES for 2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is CC(C(=O)O)N1CC2(CCC1=O)CCN(c1ncc(F)cn1)CC2.
What is the InChIKey of 2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The InChIKey is BTEIWRHOJAYQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3/c1-11(14(23)24)21-10-16(3-2-13(21)22)4-6-20(7-5-16)15-18-8-12(17)9-19-15/h8-9,11H,2-7,10H2,1H3,(H,23,24).
What are the key properties of 2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid has a molecular weight of 336.37 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(5-fluoropyrimidin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is sourced from PubChem (CID 72837978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).