[3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate

C21H26N2O4 — CID 108927579

IUPAC[3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)/C=C(\C)C3CC3)CC2)c1
InChIInChI=1S/C21H26N2O4/c1-14(16-6-7-16)12-20(25)23-10-8-18(9-11-23)22-21(26)17-4-3-5-19(13-17)27-15(2)24/h3-5,12-13,16,18H,6-11H2,1-2H3,(H,22,26)/b14-12+
InChIKeyJWVSWMNSYSAIFF-WYMLVPIESA-N
MW370.45 g/mol
LogP2.69
Rot. Bonds5

About [3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate

[3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate (PubChem CID 108927579) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
PubChem CID108927579
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)/C=C(\C)C3CC3)CC2)c1
InChIInChI=1S/C21H26N2O4/c1-14(16-6-7-16)12-20(25)23-10-8-18(9-11-23)22-21(26)17-4-3-5-19(13-17)27-15(2)24/h3-5,12-13,16,18H,6-11H2,1-2H3,(H,22,26)/b14-12+
InChIKeyJWVSWMNSYSAIFF-WYMLVPIESA-N
XLogP2.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[[(E)-3-cyclopropylbut-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927580
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
[3-[[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548503
prop-2-enyl 4-[(3-acetyloxybenzoyl)amino]piperidine-1-carboxylate
CID 108559049
[3-[4-[(4-phenylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108549433
[3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548568
[3-[4-[(4-propan-2-ylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108563357
[3-[[1-(2-cyclohexylacetyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927513
[3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108559036
[3-[4-(cyclopentanecarbonylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927512
[3-[[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548550
[3-[[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927489

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate (CID 108927579) is [3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)/C=C(\C)C3CC3)CC2)c1.
What is the InChIKey of [3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?
The InChIKey is JWVSWMNSYSAIFF-WYMLVPIESA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14(16-6-7-16)12-20(25)23-10-8-18(9-11-23)22-21(26)17-4-3-5-19(13-17)27-15(2)24/h3-5,12-13,16,18H,6-11H2,1-2H3,(H,22,26)/b14-12+.
What are the key properties of [3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?
[3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate has a molecular weight of 370.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108927579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).