2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid

C12H19F3N2O4 — CID 103235043

IUPAC2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCOC(=O)N1CCC(NCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c1-2-21-11(20)17-5-3-8(4-6-17)16-7-9(10(18)19)12(13,14)15/h8-9,16H,2-7H2,1H3,(H,18,19)
InChIKeyZMRREASBZWLZKL-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.46
Rot. Bonds5

About 2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid

2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103235043) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103235043
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCOC(=O)N1CCC(NCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c1-2-21-11(20)17-5-3-8(4-6-17)16-7-9(10(18)19)12(13,14)15/h8-9,16H,2-7H2,1H3,(H,18,19)
InChIKeyZMRREASBZWLZKL-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (CID 103235043) is 2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is CCOC(=O)N1CCC(NCC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is ZMRREASBZWLZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-2-21-11(20)17-5-3-8(4-6-17)16-7-9(10(18)19)12(13,14)15/h8-9,16H,2-7H2,1H3,(H,18,19).
What are the key properties of 2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103235043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).