ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate

C21H32FN3O2 — CID 175903513

IUPACethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate
SMILESCCOC(=O)C(F)C(CN1CCN(c2ccccc2)CC1)N1CCCCC1
InChIInChI=1S/C21H32FN3O2/c1-2-27-21(26)20(22)19(25-11-7-4-8-12-25)17-23-13-15-24(16-14-23)18-9-5-3-6-10-18/h3,5-6,9-10,19-20H,2,4,7-8,11-17H2,1H3
InChIKeyXZSNMXHTKUUCGP-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.56
Rot. Bonds7

About ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate

ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate (PubChem CID 175903513) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate
PubChem CID175903513
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC Nameethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate
SMILESCCOC(=O)C(F)C(CN1CCN(c2ccccc2)CC1)N1CCCCC1
InChIInChI=1S/C21H32FN3O2/c1-2-27-21(26)20(22)19(25-11-7-4-8-12-25)17-23-13-15-24(16-14-23)18-9-5-3-6-10-18/h3,5-6,9-10,19-20H,2,4,7-8,11-17H2,1H3
InChIKeyXZSNMXHTKUUCGP-UHFFFAOYSA-N
XLogP2.56
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 2-fluoro-2-piperidin-1-ylacetate
CID 174307802
(2R)-2-amino-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 177277413
butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
CID 168791951
tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
CID 174641215
butanamide;1-phenylpiperidine
CID 174698826
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate
CID 174358331
ethoxyethane;1-phenylpiperidine
CID 174883082
carbamic acid;1-phenylpiperidine
CID 161473217
benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
CID 168791869

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate?
The IUPAC name of ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate (CID 175903513) is ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate.
What is the SMILES notation for ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate?
The canonical SMILES for ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate is CCOC(=O)C(F)C(CN1CCN(c2ccccc2)CC1)N1CCCCC1.
What is the InChIKey of ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate?
The InChIKey is XZSNMXHTKUUCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-2-27-21(26)20(22)19(25-11-7-4-8-12-25)17-23-13-15-24(16-14-23)18-9-5-3-6-10-18/h3,5-6,9-10,19-20H,2,4,7-8,11-17H2,1H3.
What are the key properties of ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate?
ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate has a molecular weight of 377.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate is sourced from PubChem (CID 175903513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).