4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole

C14H16N4O4 — CID 70956660

IUPAC4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole
SMILESCC1OC(c2coc(N3CC[C@H](Oc4ncccn4)C3)n2)O1
InChIInChI=1S/C14H16N4O4/c1-9-20-12(21-9)11-8-19-14(17-11)18-6-3-10(7-18)22-13-15-4-2-5-16-13/h2,4-5,8-10,12H,3,6-7H2,1H3/t9?,10-,12?/m0/s1
InChIKeyIBEMPODHSNQPTM-YZRBJQDESA-N
MW304.31 g/mol
LogP1.51
Rot. Bonds4

About 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole

4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole (PubChem CID 70956660) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole
PubChem CID70956660
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole
SMILESCC1OC(c2coc(N3CC[C@H](Oc4ncccn4)C3)n2)O1
InChIInChI=1S/C14H16N4O4/c1-9-20-12(21-9)11-8-19-14(17-11)18-6-3-10(7-18)22-13-15-4-2-5-16-13/h2,4-5,8-10,12H,3,6-7H2,1H3/t9?,10-,12?/m0/s1
InChIKeyIBEMPODHSNQPTM-YZRBJQDESA-N
XLogP1.51
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole?
The IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole (CID 70956660) is 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole.
What is the SMILES notation for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole?
The canonical SMILES for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole is CC1OC(c2coc(N3CC[C@H](Oc4ncccn4)C3)n2)O1.
What is the InChIKey of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole?
The InChIKey is IBEMPODHSNQPTM-YZRBJQDESA-N. The full InChI is InChI=1S/C14H16N4O4/c1-9-20-12(21-9)11-8-19-14(17-11)18-6-3-10(7-18)22-13-15-4-2-5-16-13/h2,4-5,8-10,12H,3,6-7H2,1H3/t9?,10-,12?/m0/s1.
What are the key properties of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole?
4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole has a molecular weight of 304.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole is sourced from PubChem (CID 70956660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).