2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid

C23H32FN3O7 — CID 110154176

IUPAC2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESC[C@]1(O)CC2(CCN(C(=O)CC3(CC(=O)O)CCCC3)CC2)OC[C@@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C23H32FN3O7/c1-21(33)14-23(34-13-16(21)27-12-15(24)19(31)25-20(27)32)6-8-26(9-7-23)17(28)10-22(11-18(29)30)4-2-3-5-22/h12,16,33H,2-11,13-14H2,1H3,(H,29,30)(H,25,31,32)/t16-,21-/m0/s1
InChIKeyLWASVJBQZDGTKR-KKSFZXQISA-N
MW481.52 g/mol
LogP1.17
Rot. Bonds5

About 2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 110154176) has the molecular formula C23H32FN3O7 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID110154176
Molecular FormulaC23H32FN3O7
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Name2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESC[C@]1(O)CC2(CCN(C(=O)CC3(CC(=O)O)CCCC3)CC2)OC[C@@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C23H32FN3O7/c1-21(33)14-23(34-13-16(21)27-12-15(24)19(31)25-20(27)32)6-8-26(9-7-23)17(28)10-22(11-18(29)30)4-2-3-5-22/h12,16,33H,2-11,13-14H2,1H3,(H,29,30)(H,25,31,32)/t16-,21-/m0/s1
InChIKeyLWASVJBQZDGTKR-KKSFZXQISA-N
XLogP1.17
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid (CID 110154176) is 2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid is C[C@]1(O)CC2(CCN(C(=O)CC3(CC(=O)O)CCCC3)CC2)OC[C@@H]1n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is LWASVJBQZDGTKR-KKSFZXQISA-N. The full InChI is InChI=1S/C23H32FN3O7/c1-21(33)14-23(34-13-16(21)27-12-15(24)19(31)25-20(27)32)6-8-26(9-7-23)17(28)10-22(11-18(29)30)4-2-3-5-22/h12,16,33H,2-11,13-14H2,1H3,(H,29,30)(H,25,31,32)/t16-,21-/m0/s1.
What are the key properties of 2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 481.52 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 110154176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).