6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate

C18H20FN2O3- — CID 4739648

IUPAC6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])C1CC=CCC1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/p-1
InChIKeyWIGQIDULJHGWQG-UHFFFAOYSA-M
MW331.37 g/mol
LogP0.81
Rot. Bonds3

About 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate

6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate (PubChem CID 4739648) has the molecular formula C18H20FN2O3- and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
PubChem CID4739648
Molecular FormulaC18H20FN2O3-
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])C1CC=CCC1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/p-1
InChIKeyWIGQIDULJHGWQG-UHFFFAOYSA-M
XLogP0.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 690857
cis-(1R,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873866
trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873868
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 2886463
(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 27521988
(1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11865349
[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 96571910
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 94525636
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
(1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
CID 7333962
[2-(2-chlorophenyl)cyclopropyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 51292018
(1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate
CID 6957686

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate (CID 4739648) is 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate is O=C([O-])C1CC=CCC1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is WIGQIDULJHGWQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21FN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/p-1.
What are the key properties of 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate?
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4739648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).