tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate

C18H26N2O4 — CID 67048475

IUPACtert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C18H26N2O4/c1-13-12-14(16(21)23-5)6-7-15(13)19-8-10-20(11-9-19)17(22)24-18(2,3)4/h6-7,12H,8-11H2,1-5H3
InChIKeyKLPNBZMONDEFMQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate (PubChem CID 67048475) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
PubChem CID67048475
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C18H26N2O4/c1-13-12-14(16(21)23-5)6-7-15(13)19-8-10-20(11-9-19)17(22)24-18(2,3)4/h6-7,12H,8-11H2,1-5H3
InChIKeyKLPNBZMONDEFMQ-UHFFFAOYSA-N
XLogP2.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indolizine-6-carboxylate
CID 163358421
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane
CID 144914031
tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 118946246
methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate
CID 163391609
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate (CID 67048475) is tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate?
The InChIKey is KLPNBZMONDEFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13-12-14(16(21)23-5)6-7-15(13)19-8-10-20(11-9-19)17(22)24-18(2,3)4/h6-7,12H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 67048475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).