[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate

C21H26N2O5 — CID 108930544

IUPAC[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)/C=C/C3CC3)CC2)cc1
InChIInChI=1S/C21H26N2O5/c1-2-27-21(26)28-18-8-6-16(7-9-18)20(25)22-17-11-13-23(14-12-17)19(24)10-5-15-3-4-15/h5-10,15,17H,2-4,11-14H2,1H3,(H,22,25)/b10-5+
InChIKeySNJHVIYHXNPBPU-BJMVGYQFSA-N
MW386.45 g/mol
LogP2.91
Rot. Bonds6

About [4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate

[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108930544) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108930544
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)/C=C/C3CC3)CC2)cc1
InChIInChI=1S/C21H26N2O5/c1-2-27-21(26)28-18-8-6-16(7-9-18)20(25)22-17-11-13-23(14-12-17)19(24)10-5-15-3-4-15/h5-10,15,17H,2-4,11-14H2,1H3,(H,22,25)/b10-5+
InChIKeySNJHVIYHXNPBPU-BJMVGYQFSA-N
XLogP2.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.91
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

ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108559064
[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930532
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
[4-[[1-(2-cyclopentylacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930472
ethyl [4-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548603
ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548597
ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930249
ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108551456
ethyl [4-[[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108930466
[4-[[1-(2,5-dichlorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930386
[4-[4-(ethoxycarbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563374
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate (CID 108930544) is [4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)/C=C/C3CC3)CC2)cc1.
What is the InChIKey of [4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is SNJHVIYHXNPBPU-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-2-27-21(26)28-18-8-6-16(7-9-18)20(25)22-17-11-13-23(14-12-17)19(24)10-5-15-3-4-15/h5-10,15,17H,2-4,11-14H2,1H3,(H,22,25)/b10-5+.
What are the key properties of [4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 386.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).