1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one

C21H31FN2O2 — CID 178150135

IUPAC1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C[C@H](OC)c2ccc(C)c(F)c2)C[C@H]1C(C)(C)C
InChIInChI=1S/C21H31FN2O2/c1-7-20(25)24-11-10-23(14-19(24)21(3,4)5)13-18(26-6)16-9-8-15(2)17(22)12-16/h7-9,12,18-19H,1,10-11,13-14H2,2-6H3/t18-,19-/m0/s1
InChIKeyAYTIWHZCZHPWKW-OALUTQOASA-N
MW362.49 g/mol
LogP3.57
Rot. Bonds5

About 1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one

1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 178150135) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID178150135
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C[C@H](OC)c2ccc(C)c(F)c2)C[C@H]1C(C)(C)C
InChIInChI=1S/C21H31FN2O2/c1-7-20(25)24-11-10-23(14-19(24)21(3,4)5)13-18(26-6)16-9-8-15(2)17(22)12-16/h7-9,12,18-19H,1,10-11,13-14H2,2-6H3/t18-,19-/m0/s1
InChIKeyAYTIWHZCZHPWKW-OALUTQOASA-N
XLogP3.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one (CID 178150135) is 1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C[C@H](OC)c2ccc(C)c(F)c2)C[C@H]1C(C)(C)C.
What is the InChIKey of 1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AYTIWHZCZHPWKW-OALUTQOASA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-7-20(25)24-11-10-23(14-19(24)21(3,4)5)13-18(26-6)16-9-8-15(2)17(22)12-16/h7-9,12,18-19H,1,10-11,13-14H2,2-6H3/t18-,19-/m0/s1.
What are the key properties of 1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 362.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-tert-butyl-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-methoxyethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178150135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).