methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate

C9H15ClN2O3 — CID 61042593

IUPACmethyl 4-(3-chloropropanoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C9H15ClN2O3/c1-15-9(14)12-6-4-11(5-7-12)8(13)2-3-10/h2-7H2,1H3
InChIKeyONFGQWFSDFEVEP-UHFFFAOYSA-N
MW234.68 g/mol
LogP0.53
Rot. Bonds2

About methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate

methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate (PubChem CID 61042593) has the molecular formula C9H15ClN2O3 and a molecular weight of 234.68 g/mol. Its IUPAC name is methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloropropanoyl)piperazine-1-carboxylate
PubChem CID61042593
Molecular FormulaC9H15ClN2O3
Molecular Weight234.68 g/mol
Exact Mass234.08
IUPAC Namemethyl 4-(3-chloropropanoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C9H15ClN2O3/c1-15-9(14)12-6-4-11(5-7-12)8(13)2-3-10/h2-7H2,1H3
InChIKeyONFGQWFSDFEVEP-UHFFFAOYSA-N
XLogP0.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 50.53
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

3-chloro-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 43373029
2-[2-(4-methoxycarbonylpiperazin-1-yl)-2-oxoethoxy]acetic acid
CID 61328279
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-methoxypropanamide
CID 108562169
2-[4-(3-chloropropanoyl)piperazin-1-yl]-N-propylacetamide
CID 54874647
methyl 4-(2-nitroacetyl)piperazine-1-carboxylate
CID 108814585
methyl 4-(3-amino-3-methylbutanoyl)piperazine-1-carboxylate
CID 64677969
3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567622
methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate
CID 54916418
methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate
CID 115534236
3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
CID 121201944
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate (CID 61042593) is methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)CCCl)CC1.
What is the InChIKey of methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate?
The InChIKey is ONFGQWFSDFEVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O3/c1-15-9(14)12-6-4-11(5-7-12)8(13)2-3-10/h2-7H2,1H3.
What are the key properties of methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate?
methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate has a molecular weight of 234.68 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 61042593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).