ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate

C13H17ClN2O2 — CID 3591480

IUPACethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2O2/c1-2-18-13(17)16-8-6-15(7-9-16)12-5-3-4-11(14)10-12/h3-5,10H,2,6-9H2,1H3
InChIKeySAASTLCYJBDGAX-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.62
Rot. Bonds2

About ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate

ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate (PubChem CID 3591480) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
PubChem CID3591480
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Nameethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2O2/c1-2-18-13(17)16-8-6-15(7-9-16)12-5-3-4-11(14)10-12/h3-5,10H,2,6-9H2,1H3
InChIKeySAASTLCYJBDGAX-UHFFFAOYSA-N
XLogP2.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531749
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
ethyl 4-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperazine-1-carboxylate
CID 110373026
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 1116272
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
4-(3-chlorophenyl)-N-propylpiperazine-1-carboxamide
CID 17444568
4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149
1-(3-chlorophenyl)-4-[1-(2-ethoxyphenyl)ethenyl]piperazine
CID 142954737

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate (CID 3591480) is ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate?
The InChIKey is SAASTLCYJBDGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-2-18-13(17)16-8-6-15(7-9-16)12-5-3-4-11(14)10-12/h3-5,10H,2,6-9H2,1H3.
What are the key properties of ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate?
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate has a molecular weight of 268.74 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 3591480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).