methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate

C18H26N2O4 — CID 155371268

IUPACmethyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate
SMILESC/C=C\C=C(/C)C(=O)N1CCC[C@H](C(=O)NC/C=C/C(=O)OC)C1
InChIInChI=1S/C18H26N2O4/c1-4-5-8-14(2)18(23)20-12-7-9-15(13-20)17(22)19-11-6-10-16(21)24-3/h4-6,8,10,15H,7,9,11-13H2,1-3H3,(H,19,22)/b5-4-,10-6+,14-8+/t15-/m0/s1
InChIKeyWRLAGMVFKXRMOI-BVJRBSHZSA-N
MW334.42 g/mol
LogP1.59
Rot. Bonds6

About methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate

methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate (PubChem CID 155371268) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate
PubChem CID155371268
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate
SMILESC/C=C\C=C(/C)C(=O)N1CCC[C@H](C(=O)NC/C=C/C(=O)OC)C1
InChIInChI=1S/C18H26N2O4/c1-4-5-8-14(2)18(23)20-12-7-9-15(13-20)17(22)19-11-6-10-16(21)24-3/h4-6,8,10,15H,7,9,11-13H2,1-3H3,(H,19,22)/b5-4-,10-6+,14-8+/t15-/m0/s1
InChIKeyWRLAGMVFKXRMOI-BVJRBSHZSA-N
XLogP1.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate (CID 155371268) is methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate is C/C=C\C=C(/C)C(=O)N1CCC[C@H](C(=O)NC/C=C/C(=O)OC)C1.
What is the InChIKey of methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate?
The InChIKey is WRLAGMVFKXRMOI-BVJRBSHZSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-5-8-14(2)18(23)20-12-7-9-15(13-20)17(22)19-11-6-10-16(21)24-3/h4-6,8,10,15H,7,9,11-13H2,1-3H3,(H,19,22)/b5-4-,10-6+,14-8+/t15-/m0/s1.
What are the key properties of methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate has a molecular weight of 334.42 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 155371268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).