3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C18H28F3N3O7 — CID 70110884

IUPAC3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNC(=O)[C@@H]1CCCN(C(=O)COC2CCNCC2)C1
InChIInChI=1S/C16H27N3O5.C2HF3O2/c20-14(11-24-13-3-6-17-7-4-13)19-9-1-2-12(10-19)16(23)18-8-5-15(21)22;3-2(4,5)1(6)7/h12-13,17H,1-11H2,(H,18,23)(H,21,22);(H,6,7)/t12-;/m1./s1
InChIKeyADGPZGPJXXXIST-UTONKHPSSA-N
MW455.43 g/mol
LogP0.22
Rot. Bonds7

About 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70110884) has the molecular formula C18H28F3N3O7 and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70110884
Molecular FormulaC18H28F3N3O7
Molecular Weight455.43 g/mol
Exact Mass455.19
IUPAC Name3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNC(=O)[C@@H]1CCCN(C(=O)COC2CCNCC2)C1
InChIInChI=1S/C16H27N3O5.C2HF3O2/c20-14(11-24-13-3-6-17-7-4-13)19-9-1-2-12(10-19)16(23)18-8-5-15(21)22;3-2(4,5)1(6)7/h12-13,17H,1-11H2,(H,18,23)(H,21,22);(H,6,7)/t12-;/m1./s1
InChIKeyADGPZGPJXXXIST-UTONKHPSSA-N
XLogP0.22
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

ethyl 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoate
CID 70180329
(3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid
CID 158623549
3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70092913
3-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]propanoic acid
CID 43354917
3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
CID 70111531
1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 70110253
1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride
CID 70110252
N-(3-piperidin-4-yloxypropyl)cycloheptanecarboxamide
CID 63869278
1-(3-piperidin-4-ylpropanoyl)-N-[2-(2H-tetrazol-5-yl)ethyl]piperidine-3-carboxamide
CID 15887960
1-pyrrolidin-1-yl-2-pyrrolidin-3-yloxyethanone
CID 62327566
2-[4-(2-piperidin-4-yloxyacetyl)-1,4-diazepan-1-yl]acetic acid
CID 63876242
1-(2-phenoxyacetyl)-N-(2-pyrrolidin-3-ylethyl)piperidine-3-carboxamide
CID 119533899

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 70110884) is 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCNC(=O)[C@@H]1CCCN(C(=O)COC2CCNCC2)C1.
What is the InChIKey of 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ADGPZGPJXXXIST-UTONKHPSSA-N. The full InChI is InChI=1S/C16H27N3O5.C2HF3O2/c20-14(11-24-13-3-6-17-7-4-13)19-9-1-2-12(10-19)16(23)18-8-5-15(21)22;3-2(4,5)1(6)7/h12-13,17H,1-11H2,(H,18,23)(H,21,22);(H,6,7)/t12-;/m1./s1.
What are the key properties of 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 455.43 g/mol, XLogP of 0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70110884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).