ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate

C18H25ClN2O3 — CID 174537041

IUPACethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](CC(=O)CC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-3-16(22)13-17(14-5-7-15(19)8-6-14)20-9-11-21(12-10-20)18(23)24-4-2/h5-8,17H,3-4,9-13H2,1-2H3/t17-/m0/s1
InChIKeyOSKSRCPXJQPJQU-KRWDZBQOSA-N
MW352.86 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate

ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate (PubChem CID 174537041) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate
PubChem CID174537041
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Nameethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](CC(=O)CC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-3-16(22)13-17(14-5-7-15(19)8-6-14)20-9-11-21(12-10-20)18(23)24-4-2/h5-8,17H,3-4,9-13H2,1-2H3/t17-/m0/s1
InChIKeyOSKSRCPXJQPJQU-KRWDZBQOSA-N
XLogP3.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
ethyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
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ethyl 4-[1-(4-aminophenyl)ethyl]piperazine-1-carboxylate
CID 107876844
ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 54739380
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
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ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
ethyl 2-[[2-(4-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]amino]-2-oxoacetate
CID 112504371
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[(3R)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperazine-1-carboxylate
CID 92709290
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 18348177
N-[(2R)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 35180484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate (CID 174537041) is ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H](CC(=O)CC)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate?
The InChIKey is OSKSRCPXJQPJQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-3-16(22)13-17(14-5-7-15(19)8-6-14)20-9-11-21(12-10-20)18(23)24-4-2/h5-8,17H,3-4,9-13H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate?
ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate has a molecular weight of 352.86 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-(4-chlorophenyl)-3-oxopentyl]piperazine-1-carboxylate is sourced from PubChem (CID 174537041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).