2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid

C12H20F2N2O4 — CID 107481614

IUPAC2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)N(CCO)CC(F)F)C1
InChIInChI=1S/C12H20F2N2O4/c13-10(14)8-16(4-5-17)12(20)15-3-1-2-9(7-15)6-11(18)19/h9-10,17H,1-8H2,(H,18,19)
InChIKeyJVNTVOCMJNTEOA-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.85
Rot. Bonds6

About 2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid

2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid (PubChem CID 107481614) has the molecular formula C12H20F2N2O4 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid
PubChem CID107481614
Molecular FormulaC12H20F2N2O4
Molecular Weight294.30 g/mol
Exact Mass294.14
IUPAC Name2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)N(CCO)CC(F)F)C1
InChIInChI=1S/C12H20F2N2O4/c13-10(14)8-16(4-5-17)12(20)15-3-1-2-9(7-15)6-11(18)19/h9-10,17H,1-8H2,(H,18,19)
InChIKeyJVNTVOCMJNTEOA-UHFFFAOYSA-N
XLogP0.85
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid (CID 107481614) is 2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(C(=O)N(CCO)CC(F)F)C1.
What is the InChIKey of 2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid?
The InChIKey is JVNTVOCMJNTEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O4/c13-10(14)8-16(4-5-17)12(20)15-3-1-2-9(7-15)6-11(18)19/h9-10,17H,1-8H2,(H,18,19).
What are the key properties of 2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid?
2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid has a molecular weight of 294.30 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 107481614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).