(E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid

C12H18N2O4 — CID 28746564

IUPAC(E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8-4-3-5-9(2)14(8)12(18)13-10(15)6-7-11(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)(H,13,15,18)/b7-6+/t8-,9+
InChIKeyPKRRAOUBWUVCNP-CCABEVELSA-N
MW254.29 g/mol
LogP1.13
Rot. Bonds2

About (E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid (PubChem CID 28746564) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
PubChem CID28746564
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8-4-3-5-9(2)14(8)12(18)13-10(15)6-7-11(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)(H,13,15,18)/b7-6+/t8-,9+
InChIKeyPKRRAOUBWUVCNP-CCABEVELSA-N
XLogP1.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid (CID 28746564) is (E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid is C[C@@H]1CCC[C@H](C)N1C(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is PKRRAOUBWUVCNP-CCABEVELSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-4-3-5-9(2)14(8)12(18)13-10(15)6-7-11(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)(H,13,15,18)/b7-6+/t8-,9+.
What are the key properties of (E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 28746564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).