methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate

C14H17ClN2O3 — CID 61042721

IUPACmethyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc(CCl)cc2)CC1
InChIInChI=1S/C14H17ClN2O3/c1-20-14(19)17-8-6-16(7-9-17)13(18)12-4-2-11(10-15)3-5-12/h2-5H,6-10H2,1H3
InChIKeyQNNRAORICDJOCM-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.95
Rot. Bonds2

About methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate

methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate (PubChem CID 61042721) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate
PubChem CID61042721
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Namemethyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc(CCl)cc2)CC1
InChIInChI=1S/C14H17ClN2O3/c1-20-14(19)17-8-6-16(7-9-17)13(18)12-4-2-11(10-15)3-5-12/h2-5H,6-10H2,1H3
InChIKeyQNNRAORICDJOCM-UHFFFAOYSA-N
XLogP1.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331
8-azaspiro[4.5]decan-8-yl-[4-(chloromethyl)phenyl]methanone
CID 63158833
[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622830
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
[4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62986957
methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate
CID 110803291
methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808701
[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 43156245
methyl 4-(4-methoxy-3-propan-2-ylbenzoyl)piperazine-1-carboxylate
CID 110803260
methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate
CID 18339150

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate (CID 61042721) is methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2ccc(CCl)cc2)CC1.
What is the InChIKey of methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate?
The InChIKey is QNNRAORICDJOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-20-14(19)17-8-6-16(7-9-17)13(18)12-4-2-11(10-15)3-5-12/h2-5H,6-10H2,1H3.
What are the key properties of methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate?
methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate has a molecular weight of 296.75 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 61042721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).