ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate

C14H16BrClN2O3 — CID 103975216

IUPACethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(Br)c2Cl)CC1
InChIInChI=1S/C14H16BrClN2O3/c1-2-21-14(20)18-8-6-17(7-9-18)13(19)10-4-3-5-11(15)12(10)16/h3-5H,2,6-9H2,1H3
InChIKeyBKQINUBRIJNNNP-UHFFFAOYSA-N
MW375.65 g/mol
LogP3.02
Rot. Bonds2

About ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate

ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate (PubChem CID 103975216) has the molecular formula C14H16BrClN2O3 and a molecular weight of 375.65 g/mol. Its IUPAC name is ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate
PubChem CID103975216
Molecular FormulaC14H16BrClN2O3
Molecular Weight375.65 g/mol
Exact Mass374.00
IUPAC Nameethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(Br)c2Cl)CC1
InChIInChI=1S/C14H16BrClN2O3/c1-2-21-14(20)18-8-6-17(7-9-18)13(19)10-4-3-5-11(15)12(10)16/h3-5H,2,6-9H2,1H3
InChIKeyBKQINUBRIJNNNP-UHFFFAOYSA-N
XLogP3.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.65
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 103994515
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 4-(2-fluoro-3-methylbenzoyl)piperazine-1-carboxylate
CID 80710422
(3-bromo-2-chlorophenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838783
2-methylpropyl 4-(2-bromobenzoyl)piperazine-1-carboxylate
CID 108567870
(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 103989224
ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 103874999
(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 103995516
ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
CID 62075004
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
(3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone
CID 103575762
ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate
CID 30687965

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate (CID 103975216) is ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(Br)c2Cl)CC1.
What is the InChIKey of ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate?
The InChIKey is BKQINUBRIJNNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O3/c1-2-21-14(20)18-8-6-17(7-9-18)13(19)10-4-3-5-11(15)12(10)16/h3-5H,2,6-9H2,1H3.
What are the key properties of ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate?
ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate has a molecular weight of 375.65 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 103975216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).