[4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate

C22H30N2O5 — CID 108930521

IUPAC[4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)/C=C/C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H30N2O5/c1-5-28-21(27)29-18-8-6-16(7-9-18)20(26)24-14-11-17(12-15-24)23-19(25)10-13-22(2,3)4/h6-10,13,17H,5,11-12,14-15H2,1-4H3,(H,23,25)/b13-10+
InChIKeyXIYMPTYJNHTRSB-JLHYYAGUSA-N
MW402.49 g/mol
LogP3.55
Rot. Bonds5

About [4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate

[4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108930521) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is [4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108930521
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name[4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)/C=C/C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H30N2O5/c1-5-28-21(27)29-18-8-6-16(7-9-18)20(26)24-14-11-17(12-15-24)23-19(25)10-13-22(2,3)4/h6-10,13,17H,5,11-12,14-15H2,1-4H3,(H,23,25)/b13-10+
InChIKeyXIYMPTYJNHTRSB-JLHYYAGUSA-N
XLogP3.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(ethoxycarbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563374
[4-[4-(3,3-dimethylbutanoylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563377
[4-[4-[(2-cyclohexylideneacetyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930527
ethyl [4-[4-(2-methylpropoxycarbonylamino)piperidine-1-carbonyl]phenyl] carbonate
CID 108563373
ethyl [4-[4-(oxolane-2-carbonylamino)piperidine-1-carbonyl]phenyl] carbonate
CID 108555222
ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108551456
ethyl [4-[4-[[2-(2-methylphenyl)acetyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930423
methyl 1-(4-ethoxycarbonyloxybenzoyl)piperidine-4-carboxylate
CID 108754961
ethyl [4-[4-[[2-(trifluoromethyl)benzoyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930391
[4-[4-[[2-(2-ethoxyphenoxy)acetyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930343
ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930457
[4-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108557245

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate (CID 108930521) is [4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)/C=C/C(C)(C)C)CC2)cc1.
What is the InChIKey of [4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is XIYMPTYJNHTRSB-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-5-28-21(27)29-18-8-6-16(7-9-18)20(26)24-14-11-17(12-15-24)23-19(25)10-13-22(2,3)4/h6-10,13,17H,5,11-12,14-15H2,1-4H3,(H,23,25)/b13-10+.
What are the key properties of [4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 402.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).