methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate

C22H31NO3 — CID 71534853

IUPACmethyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
SMILESC=CCN(CCc1ccc(C(C)(C)C)cc1)C(=O)C(=C)CCC(=O)OC
InChIInChI=1S/C22H31NO3/c1-7-15-23(21(25)17(2)8-13-20(24)26-6)16-14-18-9-11-19(12-10-18)22(3,4)5/h7,9-12H,1-2,8,13-16H2,3-6H3
InChIKeyOLGCUDIDWHVEMW-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.05
Rot. Bonds9

About methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate

methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate (PubChem CID 71534853) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
PubChem CID71534853
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Namemethyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
SMILESC=CCN(CCc1ccc(C(C)(C)C)cc1)C(=O)C(=C)CCC(=O)OC
InChIInChI=1S/C22H31NO3/c1-7-15-23(21(25)17(2)8-13-20(24)26-6)16-14-18-9-11-19(12-10-18)22(3,4)5/h7,9-12H,1-2,8,13-16H2,3-6H3
InChIKeyOLGCUDIDWHVEMW-UHFFFAOYSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736565
Methyl 5-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-5-oxopentanoate
CID 45224213
Methyl 5-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-5-oxopentanoate
CID 45241022
Methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate
CID 46086806
Methyl 5-oxo-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pentanoate
CID 46086812
Methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
CID 75507653
methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate
CID 97250899
Methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
CID 57443417
3-{1-[2-(2-Fluoro-phenyl)-ethyl]-2-oxo-2,5-dihydro-1h-pyrrol-3-yl}-propionic acid methyl ester
CID 57443418
4-[2-(3-Fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid
CID 141101118
Methyl 4-[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]pent-4-enoate
CID 156216456
5-oxo-5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentanoic acid
CID 757170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The IUPAC name of methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate (CID 71534853) is methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate.
What is the SMILES notation for methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The canonical SMILES for methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate is C=CCN(CCc1ccc(C(C)(C)C)cc1)C(=O)C(=C)CCC(=O)OC.
What is the InChIKey of methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The InChIKey is OLGCUDIDWHVEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-7-15-23(21(25)17(2)8-13-20(24)26-6)16-14-18-9-11-19(12-10-18)22(3,4)5/h7,9-12H,1-2,8,13-16H2,3-6H3.
What are the key properties of methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate has a molecular weight of 357.49 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate is sourced from PubChem (CID 71534853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).