ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate

C21H30FN3O2 — CID 51636179

IUPACethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CCCN(C/C=C/c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C21H30FN3O2/c1-2-27-21(26)25-15-13-24(14-16-25)20-6-4-12-23(17-20)11-3-5-18-7-9-19(22)10-8-18/h3,5,7-10,20H,2,4,6,11-17H2,1H3/b5-3+/t20-/m1/s1
InChIKeyKRDNKEQXJDRMJE-HQMUEHRGSA-N
MW375.49 g/mol
LogP3.08
Rot. Bonds5

About ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 51636179) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID51636179
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Nameethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CCCN(C/C=C/c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C21H30FN3O2/c1-2-27-21(26)25-15-13-24(14-16-25)20-6-4-12-23(17-20)11-3-5-18-7-9-19(22)10-8-18/h3,5,7-10,20H,2,4,6,11-17H2,1H3/b5-3+/t20-/m1/s1
InChIKeyKRDNKEQXJDRMJE-HQMUEHRGSA-N
XLogP3.08
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 29253860
1-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidin-3-yl]piperidine
CID 77081809
1-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidin-3-yl]piperidine
CID 99929236
ethyl 4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45250188
ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate
CID 30733358
ethyl 4-[(3R)-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 42239803
ethyl 4-[1-(furan-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45221664
ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45209996
1-(2-methoxyphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]piperazine
CID 45201347
3-(ethoxymethyl)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine
CID 122158319
ethyl 4-[3-(4-fluoroanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 45245692
ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 95713864

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate (CID 51636179) is ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H]2CCCN(C/C=C/c3ccc(F)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is KRDNKEQXJDRMJE-HQMUEHRGSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-2-27-21(26)25-15-13-24(14-16-25)20-6-4-12-23(17-20)11-3-5-18-7-9-19(22)10-8-18/h3,5,7-10,20H,2,4,6,11-17H2,1H3/b5-3+/t20-/m1/s1.
What are the key properties of ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 51636179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).