ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate

C14H17ClN2O3 — CID 107877137

IUPACethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cccc(Cl)c2C=O)CC1
InChIInChI=1S/C14H17ClN2O3/c1-2-20-14(19)17-8-6-16(7-9-17)13-5-3-4-12(15)11(13)10-18/h3-5,10H,2,6-9H2,1H3
InChIKeyRQSILMCWJLLWSP-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.43
Rot. Bonds3

About ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate

ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate (PubChem CID 107877137) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
PubChem CID107877137
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nameethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cccc(Cl)c2C=O)CC1
InChIInChI=1S/C14H17ClN2O3/c1-2-20-14(19)17-8-6-16(7-9-17)13-5-3-4-12(15)11(13)10-18/h3-5,10H,2,6-9H2,1H3
InChIKeyRQSILMCWJLLWSP-UHFFFAOYSA-N
XLogP2.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate
CID 169336537
4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde
CID 122470945
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
ethyl 4-(2-amino-3-pyridinyl)piperazine-1-carboxylate
CID 107876769
ethyl 4-[2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877242
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine
CID 171104394
ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530741
ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877235
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate (CID 107877137) is ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cccc(Cl)c2C=O)CC1.
What is the InChIKey of ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate?
The InChIKey is RQSILMCWJLLWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-2-20-14(19)17-8-6-16(7-9-17)13-5-3-4-12(15)11(13)10-18/h3-5,10H,2,6-9H2,1H3.
What are the key properties of ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate?
ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate has a molecular weight of 296.75 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 107877137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).