tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate

C18H26N2O4 — CID 110673124

IUPACtert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H26N2O4/c1-14-6-5-7-15(12-14)23-13-16(21)19-8-10-20(11-9-19)17(22)24-18(2,3)4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyCDCQARJCGYLRKB-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate (PubChem CID 110673124) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
PubChem CID110673124
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H26N2O4/c1-14-6-5-7-15(12-14)23-13-16(21)19-8-10-20(11-9-19)17(22)24-18(2,3)4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyCDCQARJCGYLRKB-UHFFFAOYSA-N
XLogP2.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate
CID 58795972
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 32531171
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid
CID 171154691
2-(4-methoxyphenyl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 48867699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate (CID 110673124) is tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate is Cc1cccc(OCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate?
The InChIKey is CDCQARJCGYLRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-14-6-5-7-15(12-14)23-13-16(21)19-8-10-20(11-9-19)17(22)24-18(2,3)4/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110673124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).