[4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate

C21H29NO3 — CID 174492815

IUPAC[4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)cc(/C=C/C(=O)C2CCN(OC(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C21H29NO3/c1-15-12-16(2)14-17(13-15)6-7-19(23)18-8-10-22(11-9-18)25-20(24)21(3,4)5/h6-7,12-14,18H,8-11H2,1-5H3/b7-6+
InChIKeyRNWZNPITCYURJE-VOTSOKGWSA-N
MW343.47 g/mol
LogP4.10
Rot. Bonds4

About [4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174492815) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174492815
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)cc(/C=C/C(=O)C2CCN(OC(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C21H29NO3/c1-15-12-16(2)14-17(13-15)6-7-19(23)18-8-10-22(11-9-18)25-20(24)21(3,4)5/h6-7,12-14,18H,8-11H2,1-5H3/b7-6+
InChIKeyRNWZNPITCYURJE-VOTSOKGWSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174977791
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
[4-(4-fluorobenzoyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174578442
methyl 1-(2,2-dimethylpropanoyloxy)piperidine-4-carboxylate
CID 174789699
(4-formylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174553162
[4-(piperidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 175276230
[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174712806
[4-(5-fluorothiophene-2-carbonyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175261398
[4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174544278
[4-(morpholine-4-carbonyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174964171
[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174802403

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174492815) is [4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate is Cc1cc(C)cc(/C=C/C(=O)C2CCN(OC(=O)C(C)(C)C)CC2)c1.
What is the InChIKey of [4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is RNWZNPITCYURJE-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H29NO3/c1-15-12-16(2)14-17(13-15)6-7-19(23)18-8-10-22(11-9-18)25-20(24)21(3,4)5/h6-7,12-14,18H,8-11H2,1-5H3/b7-6+.
What are the key properties of [4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 343.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174492815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).