ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate

C21H30ClN3O2 — CID 30733358

IUPACethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CCCN(C/C(Cl)=C/c3ccccc3)C2)CC1
InChIInChI=1S/C21H30ClN3O2/c1-2-27-21(26)25-13-11-24(12-14-25)20-9-6-10-23(17-20)16-19(22)15-18-7-4-3-5-8-18/h3-5,7-8,15,20H,2,6,9-14,16-17H2,1H3/b19-15-/t20-/m1/s1
InChIKeyXOPRKMKSRFMXRB-RMWKRFJVSA-N
MW391.94 g/mol
LogP3.50
Rot. Bonds5

About ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 30733358) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID30733358
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Nameethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CCCN(C/C(Cl)=C/c3ccccc3)C2)CC1
InChIInChI=1S/C21H30ClN3O2/c1-2-27-21(26)25-13-11-24(12-14-25)20-9-6-10-23(17-20)16-19(22)15-18-7-4-3-5-8-18/h3-5,7-8,15,20H,2,6,9-14,16-17H2,1H3/b19-15-/t20-/m1/s1
InChIKeyXOPRKMKSRFMXRB-RMWKRFJVSA-N
XLogP3.50
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 30727989
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate (CID 30733358) is ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H]2CCCN(C/C(Cl)=C/c3ccccc3)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is XOPRKMKSRFMXRB-RMWKRFJVSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-2-27-21(26)25-13-11-24(12-14-25)20-9-6-10-23(17-20)16-19(22)15-18-7-4-3-5-8-18/h3-5,7-8,15,20H,2,6,9-14,16-17H2,1H3/b19-15-/t20-/m1/s1.
What are the key properties of ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 391.94 g/mol, XLogP of 3.50, 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-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 30733358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).