2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

C18H20F2N2O4 — CID 110284376

IUPAC2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1C(=O)C1CCC1
InChIInChI=1S/C18H20F2N2O4/c19-13-6-11(7-14(20)8-13)10-21-4-5-22(17(25)12-2-1-3-12)15(18(21)26)9-16(23)24/h6-8,12,15H,1-5,9-10H2,(H,23,24)
InChIKeyOQGQGQIUKRYJDN-UHFFFAOYSA-N
MW366.36 g/mol
LogP1.78
Rot. Bonds5

About 2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 110284376) has the molecular formula C18H20F2N2O4 and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID110284376
Molecular FormulaC18H20F2N2O4
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1C(=O)C1CCC1
InChIInChI=1S/C18H20F2N2O4/c19-13-6-11(7-14(20)8-13)10-21-4-5-22(17(25)12-2-1-3-12)15(18(21)26)9-16(23)24/h6-8,12,15H,1-5,9-10H2,(H,23,24)
InChIKeyOQGQGQIUKRYJDN-UHFFFAOYSA-N
XLogP1.78
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (CID 110284376) is 2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1C(=O)C1CCC1.
What is the InChIKey of 2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is OQGQGQIUKRYJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4/c19-13-6-11(7-14(20)8-13)10-21-4-5-22(17(25)12-2-1-3-12)15(18(21)26)9-16(23)24/h6-8,12,15H,1-5,9-10H2,(H,23,24).
What are the key properties of 2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 366.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 110284376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).