[(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate

C17H22N2O3 — CID 158014829

IUPAC[(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate
SMILESCC[C@H]1C[C@@H](C2=CCc3c2nc[nH]c3=O)[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C17H22N2O3/c1-4-11-7-14(16(9(11)2)22-10(3)20)12-5-6-13-15(12)18-8-19-17(13)21/h5,8-9,11,14,16H,4,6-7H2,1-3H3,(H,18,19,21)/t9-,11-,14-,16+/m0/s1
InChIKeyJLWHLPZZTIQLAU-DCPBINMLSA-N
MW302.37 g/mol
LogP2.32
Rot. Bonds3

About [(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate

[(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate (PubChem CID 158014829) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate
PubChem CID158014829
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name[(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate
SMILESCC[C@H]1C[C@@H](C2=CCc3c2nc[nH]c3=O)[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C17H22N2O3/c1-4-11-7-14(16(9(11)2)22-10(3)20)12-5-6-13-15(12)18-8-19-17(13)21/h5,8-9,11,14,16H,4,6-7H2,1-3H3,(H,18,19,21)/t9-,11-,14-,16+/m0/s1
InChIKeyJLWHLPZZTIQLAU-DCPBINMLSA-N
XLogP2.32
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate?
The IUPAC name of [(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate (CID 158014829) is [(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate.
What is the SMILES notation for [(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate?
The canonical SMILES for [(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate is CC[C@H]1C[C@@H](C2=CCc3c2nc[nH]c3=O)[C@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate?
The InChIKey is JLWHLPZZTIQLAU-DCPBINMLSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-11-7-14(16(9(11)2)22-10(3)20)12-5-6-13-15(12)18-8-19-17(13)21/h5,8-9,11,14,16H,4,6-7H2,1-3H3,(H,18,19,21)/t9-,11-,14-,16+/m0/s1.
What are the key properties of [(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate?
[(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate has a molecular weight of 302.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S)-3-ethyl-2-methyl-5-(4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)cyclopentyl] acetate is sourced from PubChem (CID 158014829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).