(3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde

C12H18N2O2 — CID 118282110

IUPAC(3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde
SMILESCN/C=C\C(=C/C=O)[C@H]1CCNC[C@@H]1C=O
InChIInChI=1S/C12H18N2O2/c1-13-5-2-10(4-7-15)12-3-6-14-8-11(12)9-16/h2,4-5,7,9,11-14H,3,6,8H2,1H3/b5-2-,10-4+/t11-,12-/m1/s1
InChIKeyHBMAGAOSXVQVDQ-SLHXKJJBSA-N
MW222.29 g/mol
LogP0.27
Rot. Bonds5

About (3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde

(3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde (PubChem CID 118282110) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name(3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde
PubChem CID118282110
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde
SMILESCN/C=C\C(=C/C=O)[C@H]1CCNC[C@@H]1C=O
InChIInChI=1S/C12H18N2O2/c1-13-5-2-10(4-7-15)12-3-6-14-8-11(12)9-16/h2,4-5,7,9,11-14H,3,6,8H2,1H3/b5-2-,10-4+/t11-,12-/m1/s1
InChIKeyHBMAGAOSXVQVDQ-SLHXKJJBSA-N
XLogP0.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde?
The IUPAC name of (3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde (CID 118282110) is (3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde.
What is the SMILES notation for (3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde?
The canonical SMILES for (3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde is CN/C=C\C(=C/C=O)[C@H]1CCNC[C@@H]1C=O.
What is the InChIKey of (3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde?
The InChIKey is HBMAGAOSXVQVDQ-SLHXKJJBSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-13-5-2-10(4-7-15)12-3-6-14-8-11(12)9-16/h2,4-5,7,9,11-14H,3,6,8H2,1H3/b5-2-,10-4+/t11-,12-/m1/s1.
What are the key properties of (3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde?
(3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde has a molecular weight of 222.29 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1Z,3Z)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]piperidine-3-carbaldehyde is sourced from PubChem (CID 118282110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).