methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate

C14H17ClN2O4 — CID 110803250

IUPACmethyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C14H17ClN2O4/c1-20-12-4-3-10(15)9-11(12)13(18)16-5-7-17(8-6-16)14(19)21-2/h3-4,9H,5-8H2,1-2H3
InChIKeyQHDBMGLNORZYAW-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.87
Rot. Bonds2

About methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate

methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate (PubChem CID 110803250) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
PubChem CID110803250
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Namemethyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C14H17ClN2O4/c1-20-12-4-3-10(15)9-11(12)13(18)16-5-7-17(8-6-16)14(19)21-2/h3-4,9H,5-8H2,1-2H3
InChIKeyQHDBMGLNORZYAW-UHFFFAOYSA-N
XLogP1.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-methoxy-5-methylbenzoyl)piperazine-1-carboxylate
CID 110803244
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 60588635
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 108568498
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonitrile
CID 49064321
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568491

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate (CID 110803250) is methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1.
What is the InChIKey of methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate?
The InChIKey is QHDBMGLNORZYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-20-12-4-3-10(15)9-11(12)13(18)16-5-7-17(8-6-16)14(19)21-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate?
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate has a molecular weight of 312.75 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 110803250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).