[4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate

C28H34FN3O5 — CID 175963007

IUPAC[4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate
SMILESO=C(OCn1cc(F)c(=O)[nH]c1=O)Oc1ccc(C2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C28H34FN3O5/c29-24-15-32(26(34)30-25(24)33)17-36-27(35)37-23-3-1-21(2-4-23)22-5-7-31(8-6-22)16-28-12-18-9-19(13-28)11-20(10-18)14-28/h1-4,15,18-20,22H,5-14,16-17H2,(H,30,33,34)
InChIKeyARCKVRAXMOCCRP-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.24
Rot. Bonds6

About [4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate

[4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate (PubChem CID 175963007) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is [4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate.

Molecular Properties

Compound Name[4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate
PubChem CID175963007
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Name[4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate
SMILESO=C(OCn1cc(F)c(=O)[nH]c1=O)Oc1ccc(C2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C28H34FN3O5/c29-24-15-32(26(34)30-25(24)33)17-36-27(35)37-23-3-1-21(2-4-23)22-5-7-31(8-6-22)16-28-12-18-9-19(13-28)11-20(10-18)14-28/h1-4,15,18-20,22H,5-14,16-17H2,(H,30,33,34)
InChIKeyARCKVRAXMOCCRP-UHFFFAOYSA-N
XLogP4.24
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate?
The IUPAC name of [4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate (CID 175963007) is [4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate.
What is the SMILES notation for [4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate?
The canonical SMILES for [4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate is O=C(OCn1cc(F)c(=O)[nH]c1=O)Oc1ccc(C2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of [4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate?
The InChIKey is ARCKVRAXMOCCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5/c29-24-15-32(26(34)30-25(24)33)17-36-27(35)37-23-3-1-21(2-4-23)22-5-7-31(8-6-22)16-28-12-18-9-19(13-28)11-20(10-18)14-28/h1-4,15,18-20,22H,5-14,16-17H2,(H,30,33,34).
What are the key properties of [4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate?
[4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate has a molecular weight of 511.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1-adamantylmethyl)piperidin-4-yl]phenyl] (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl carbonate is sourced from PubChem (CID 175963007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).