[(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate

C21H25ClN2O5 — CID 91899817

IUPAC[(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1CCC[C@@H]1n1c(=O)cc(O)n(CCc2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H25ClN2O5/c1-13(2)20(27)29-17-8-4-7-16(17)24-19(26)12-18(25)23(21(24)28)10-9-14-5-3-6-15(22)11-14/h3,5-6,11-13,16-17,25H,4,7-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyQTQJIGOTGPGTFB-IRXDYDNUSA-N
MW420.89 g/mol
LogP2.90
Rot. Bonds6

About [(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate

[(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate (PubChem CID 91899817) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is [(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate
PubChem CID91899817
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name[(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1CCC[C@@H]1n1c(=O)cc(O)n(CCc2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H25ClN2O5/c1-13(2)20(27)29-17-8-4-7-16(17)24-19(26)12-18(25)23(21(24)28)10-9-14-5-3-6-15(22)11-14/h3,5-6,11-13,16-17,25H,4,7-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyQTQJIGOTGPGTFB-IRXDYDNUSA-N
XLogP2.90
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate?
The IUPAC name of [(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate (CID 91899817) is [(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate?
The canonical SMILES for [(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1CCC[C@@H]1n1c(=O)cc(O)n(CCc2cccc(Cl)c2)c1=O.
What is the InChIKey of [(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate?
The InChIKey is QTQJIGOTGPGTFB-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-13(2)20(27)29-17-8-4-7-16(17)24-19(26)12-18(25)23(21(24)28)10-9-14-5-3-6-15(22)11-14/h3,5-6,11-13,16-17,25H,4,7-10H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate?
[(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate has a molecular weight of 420.89 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclopentyl] 2-methylpropanoate is sourced from PubChem (CID 91899817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).