(3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid

C16H19N3O4 — CID 167883244

IUPAC(3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(/C=C/C(=O)N1CCC[C@@H](C(=O)O)C1)NCc1cccnc1
InChIInChI=1S/C16H19N3O4/c20-14(18-10-12-3-1-7-17-9-12)5-6-15(21)19-8-2-4-13(11-19)16(22)23/h1,3,5-7,9,13H,2,4,8,10-11H2,(H,18,20)(H,22,23)/b6-5+/t13-/m1/s1
InChIKeyYPVMPVATDBTXRU-URWSZGRFSA-N
MW317.34 g/mol
LogP0.58
Rot. Bonds5

About (3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid

(3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 167883244) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is (3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid
PubChem CID167883244
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name(3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(/C=C/C(=O)N1CCC[C@@H](C(=O)O)C1)NCc1cccnc1
InChIInChI=1S/C16H19N3O4/c20-14(18-10-12-3-1-7-17-9-12)5-6-15(21)19-8-2-4-13(11-19)16(22)23/h1,3,5-7,9,13H,2,4,8,10-11H2,(H,18,20)(H,22,23)/b6-5+/t13-/m1/s1
InChIKeyYPVMPVATDBTXRU-URWSZGRFSA-N
XLogP0.58
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N-dimethyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 47028623
2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
CID 108506694
(3R)-1-(furan-2-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 32618175
2-[1-(pyridin-3-ylmethylcarbamoyl)piperidin-3-yl]acetic acid
CID 62691175
1-(furan-3-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3620848
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
3-oxo-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylpropanamide
CID 108941959
2-[cyclopropyl-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]amino]acetic acid
CID 167977999
3-N-(5-methyl-2-pyridinyl)-1-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 51122140
1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidine-3-carboxylic acid
CID 167868580
(3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56906230

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid (CID 167883244) is (3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid is O=C(/C=C/C(=O)N1CCC[C@@H](C(=O)O)C1)NCc1cccnc1.
What is the InChIKey of (3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is YPVMPVATDBTXRU-URWSZGRFSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-14(18-10-12-3-1-7-17-9-12)5-6-15(21)19-8-2-4-13(11-19)16(22)23/h1,3,5-7,9,13H,2,4,8,10-11H2,(H,18,20)(H,22,23)/b6-5+/t13-/m1/s1.
What are the key properties of (3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
(3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 167883244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).