3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid

C12H18F3N3O4 — CID 122018917

IUPAC3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid
SMILESC[C@@H]1[C@H](NC(=O)C(F)(F)F)CCCN1C(=O)NCCC(=O)O
InChIInChI=1S/C12H18F3N3O4/c1-7-8(17-10(21)12(13,14)15)3-2-6-18(7)11(22)16-5-4-9(19)20/h7-8H,2-6H2,1H3,(H,16,22)(H,17,21)(H,19,20)/t7-,8-/m1/s1
InChIKeyLMNPVEOYQDSAPC-HTQZYQBOSA-N
MW325.29 g/mol
LogP0.70
Rot. Bonds4

About 3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid

3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 122018917) has the molecular formula C12H18F3N3O4 and a molecular weight of 325.29 g/mol. Its IUPAC name is 3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid
PubChem CID122018917
Molecular FormulaC12H18F3N3O4
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC Name3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid
SMILESC[C@@H]1[C@H](NC(=O)C(F)(F)F)CCCN1C(=O)NCCC(=O)O
InChIInChI=1S/C12H18F3N3O4/c1-7-8(17-10(21)12(13,14)15)3-2-6-18(7)11(22)16-5-4-9(19)20/h7-8H,2-6H2,1H3,(H,16,22)(H,17,21)(H,19,20)/t7-,8-/m1/s1
InChIKeyLMNPVEOYQDSAPC-HTQZYQBOSA-N
XLogP0.70
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid (CID 122018917) is 3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid is C[C@@H]1[C@H](NC(=O)C(F)(F)F)CCCN1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is LMNPVEOYQDSAPC-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H18F3N3O4/c1-7-8(17-10(21)12(13,14)15)3-2-6-18(7)11(22)16-5-4-9(19)20/h7-8H,2-6H2,1H3,(H,16,22)(H,17,21)(H,19,20)/t7-,8-/m1/s1.
What are the key properties of 3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid?
3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 325.29 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R)-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).