ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate

C16H22N2O4 — CID 78789966

IUPACethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C16H22N2O4/c1-3-22-16(20)18-9-7-17(8-10-18)12-13-5-4-6-14(11-13)15(19)21-2/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyHMYYXBLFGBLSDB-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.75
Rot. Bonds4

About ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 78789966) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
PubChem CID78789966
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C16H22N2O4/c1-3-22-16(20)18-9-7-17(8-10-18)12-13-5-4-6-14(11-13)15(19)21-2/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyHMYYXBLFGBLSDB-UHFFFAOYSA-N
XLogP1.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate
CID 9435369
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
CID 8544540
methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 9127839
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
ethyl 3-[3-(morpholin-4-ylmethyl)benzoyl]benzoate
CID 24724678
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate
CID 113176246
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate (CID 78789966) is ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cccc(C(=O)OC)c2)CC1.
What is the InChIKey of ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is HMYYXBLFGBLSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-22-16(20)18-9-7-17(8-10-18)12-13-5-4-6-14(11-13)15(19)21-2/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 78789966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).