2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid

C14H21F3N2O5 — CID 151573857

IUPAC2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)O)C(=O)C(F)(F)F)C1
InChIInChI=1S/C14H21F3N2O5/c1-13(2,3)24-12(23)18-6-4-5-9(7-18)19(8-10(20)21)11(22)14(15,16)17/h9H,4-8H2,1-3H3,(H,20,21)/t9-/m0/s1
InChIKeyQFAFTERBMUOISZ-VIFPVBQESA-N
MW354.33 g/mol
LogP1.86
Rot. Bonds3

About 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid

2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 151573857) has the molecular formula C14H21F3N2O5 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID151573857
Molecular FormulaC14H21F3N2O5
Molecular Weight354.33 g/mol
Exact Mass354.14
IUPAC Name2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)O)C(=O)C(F)(F)F)C1
InChIInChI=1S/C14H21F3N2O5/c1-13(2,3)24-12(23)18-6-4-5-9(7-18)19(8-10(20)21)11(22)14(15,16)17/h9H,4-8H2,1-3H3,(H,20,21)/t9-/m0/s1
InChIKeyQFAFTERBMUOISZ-VIFPVBQESA-N
XLogP1.86
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 151573857) is 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid is CC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)O)C(=O)C(F)(F)F)C1.
What is the InChIKey of 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is QFAFTERBMUOISZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21F3N2O5/c1-13(2,3)24-12(23)18-6-4-5-9(7-18)19(8-10(20)21)11(22)14(15,16)17/h9H,4-8H2,1-3H3,(H,20,21)/t9-/m0/s1.
What are the key properties of 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 354.33 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 151573857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).