methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate

C17H22N2O3 — CID 59382052

IUPACmethyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C17H22N2O3/c1-22-17(21)15-4-2-3-13(11-15)12-18-7-9-19(10-8-18)16(20)14-5-6-14/h2-4,11,14H,5-10,12H2,1H3
InChIKeyBZKUELYXMPJHBQ-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.53
Rot. Bonds4

About methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate

methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate (PubChem CID 59382052) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
PubChem CID59382052
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C17H22N2O3/c1-22-17(21)15-4-2-3-13(11-15)12-18-7-9-19(10-8-18)16(20)14-5-6-14/h2-4,11,14H,5-10,12H2,1H3
InChIKeyBZKUELYXMPJHBQ-UHFFFAOYSA-N
XLogP1.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23828867
methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate
CID 89474829
1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
CID 8544540

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate (CID 59382052) is methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(C(=O)C3CC3)CC2)c1.
What is the InChIKey of methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is BZKUELYXMPJHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-22-17(21)15-4-2-3-13(11-15)12-18-7-9-19(10-8-18)16(20)14-5-6-14/h2-4,11,14H,5-10,12H2,1H3.
What are the key properties of methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate?
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 302.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 59382052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).