3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid

C24H30FN3O3 — CID 161315209

IUPAC3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(COc2ncc(F)cn2)CC1
InChIInChI=1S/C24H30FN3O3/c25-20-15-26-23(27-16-20)31-17-24(9-12-28(13-10-24)11-7-22(29)30)8-6-19-14-21(19)18-4-2-1-3-5-18/h1-5,15-16,19,21H,6-14,17H2,(H,29,30)/t19-,21?/m1/s1
InChIKeyVJKFDOZSUCGZED-YMBRHYMPSA-N
MW427.52 g/mol
LogP4.14
Rot. Bonds10

About 3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid

3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid (PubChem CID 161315209) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
PubChem CID161315209
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(COc2ncc(F)cn2)CC1
InChIInChI=1S/C24H30FN3O3/c25-20-15-26-23(27-16-20)31-17-24(9-12-28(13-10-24)11-7-22(29)30)8-6-19-14-21(19)18-4-2-1-3-5-18/h1-5,15-16,19,21H,6-14,17H2,(H,29,30)/t19-,21?/m1/s1
InChIKeyVJKFDOZSUCGZED-YMBRHYMPSA-N
XLogP4.14
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid (CID 161315209) is 3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(COc2ncc(F)cn2)CC1.
What is the InChIKey of 3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The InChIKey is VJKFDOZSUCGZED-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H30FN3O3/c25-20-15-26-23(27-16-20)31-17-24(9-12-28(13-10-24)11-7-22(29)30)8-6-19-14-21(19)18-4-2-1-3-5-18/h1-5,15-16,19,21H,6-14,17H2,(H,29,30)/t19-,21?/m1/s1.
What are the key properties of 3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid has a molecular weight of 427.52 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 161315209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).