2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid

C13H21F3N2O4 — CID 156834584

IUPAC2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid
SMILESCC(C)ON(C(=O)C(F)(F)F)C1CC[C@@H](C)N(CC(=O)O)C1
InChIInChI=1S/C13H21F3N2O4/c1-8(2)22-18(12(21)13(14,15)16)10-5-4-9(3)17(6-10)7-11(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)/t9-,10?/m1/s1
InChIKeyZWJWFKQWTDNXKC-YHMJZVADSA-N
MW326.32 g/mol
LogP1.65
Rot. Bonds5

About 2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid

2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid (PubChem CID 156834584) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid
PubChem CID156834584
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid
SMILESCC(C)ON(C(=O)C(F)(F)F)C1CC[C@@H](C)N(CC(=O)O)C1
InChIInChI=1S/C13H21F3N2O4/c1-8(2)22-18(12(21)13(14,15)16)10-5-4-9(3)17(6-10)7-11(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)/t9-,10?/m1/s1
InChIKeyZWJWFKQWTDNXKC-YHMJZVADSA-N
XLogP1.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid (CID 156834584) is 2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid is CC(C)ON(C(=O)C(F)(F)F)C1CC[C@@H](C)N(CC(=O)O)C1.
What is the InChIKey of 2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid?
The InChIKey is ZWJWFKQWTDNXKC-YHMJZVADSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-8(2)22-18(12(21)13(14,15)16)10-5-4-9(3)17(6-10)7-11(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)/t9-,10?/m1/s1.
What are the key properties of 2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid?
2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid has a molecular weight of 326.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 156834584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).