(2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one

C17H21FN2O3 — CID 97435313

IUPAC(2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one
SMILESC=CCO[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN2O3/c1-3-12-23-13(2)16(21)19-8-10-20(11-9-19)17(22)14-4-6-15(18)7-5-14/h3-7,13H,1,8-12H2,2H3/t13-/m0/s1
InChIKeyPQHYSJMFQGBGGD-ZDUSSCGKSA-N
MW320.36 g/mol
LogP1.70
Rot. Bonds5

About (2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one

(2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one (PubChem CID 97435313) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is (2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one
PubChem CID97435313
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name(2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one
SMILESC=CCO[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN2O3/c1-3-12-23-13(2)16(21)19-8-10-20(11-9-19)17(22)14-4-6-15(18)7-5-14/h3-7,13H,1,8-12H2,2H3/t13-/m0/s1
InChIKeyPQHYSJMFQGBGGD-ZDUSSCGKSA-N
XLogP1.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108533738
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one
CID 167757594
(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one
CID 95601915
(2R)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one
CID 95601912
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
propan-2-yl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 134001197
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46584944
(4-fluorophenyl)-[4-(2-methylprop-2-enyl)piperazin-1-yl]methanone
CID 47002075
4-(4-fluorobenzoyl)piperazine-1-carbaldehyde
CID 2876745
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one?
The IUPAC name of (2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one (CID 97435313) is (2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one?
The canonical SMILES for (2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one is C=CCO[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one?
The InChIKey is PQHYSJMFQGBGGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-3-12-23-13(2)16(21)19-8-10-20(11-9-19)17(22)14-4-6-15(18)7-5-14/h3-7,13H,1,8-12H2,2H3/t13-/m0/s1.
What are the key properties of (2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one?
(2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one has a molecular weight of 320.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one is sourced from PubChem (CID 97435313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).