3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid

C17H27N3O4 — CID 70092913

IUPAC3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1
InChIInChI=1S/C17H27N3O4/c21-15(4-3-13-5-8-18-9-6-13)20-11-1-2-14(12-20)17(24)19-10-7-16(22)23/h3-4,13-14,18H,1-2,5-12H2,(H,19,24)(H,22,23)/b4-3+/t14-/m1/s1
InChIKeyIRLSHQIPYOIXJR-RDFMZFSFSA-N
MW337.42 g/mol
LogP0.37
Rot. Bonds6

About 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid

3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 70092913) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID70092913
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1
InChIInChI=1S/C17H27N3O4/c21-15(4-3-13-5-8-18-9-6-13)20-11-1-2-14(12-20)17(24)19-10-7-16(22)23/h3-4,13-14,18H,1-2,5-12H2,(H,19,24)(H,22,23)/b4-3+/t14-/m1/s1
InChIKeyIRLSHQIPYOIXJR-RDFMZFSFSA-N
XLogP0.37
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
CID 70092628
3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70090813
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
(3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid
CID 86758041
4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride
CID 70094187
3-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]propanoic acid
CID 43354917
3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70110884
5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid
CID 70093559
(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70094633
(2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid
CID 18738212
ethyl 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoate
CID 70180329
3-[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 119350889

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 70092913) is 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1.
What is the InChIKey of 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is IRLSHQIPYOIXJR-RDFMZFSFSA-N. The full InChI is InChI=1S/C17H27N3O4/c21-15(4-3-13-5-8-18-9-6-13)20-11-1-2-14(12-20)17(24)19-10-7-16(22)23/h3-4,13-14,18H,1-2,5-12H2,(H,19,24)(H,22,23)/b4-3+/t14-/m1/s1.
What are the key properties of 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?
3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 337.42 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70092913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).