tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate

C16H24N2O3 — CID 16740801

IUPACtert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate
SMILESCOc1cccc(C2CN(C(=O)OC(C)(C)C)CCN2)c1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-9-8-17-14(11-18)12-6-5-7-13(10-12)20-4/h5-7,10,14,17H,8-9,11H2,1-4H3
InChIKeyLDTFMMLHCDYQBK-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate

tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate (PubChem CID 16740801) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate
PubChem CID16740801
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate
SMILESCOc1cccc(C2CN(C(=O)OC(C)(C)C)CCN2)c1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-9-8-17-14(11-18)12-6-5-7-13(10-12)20-4/h5-7,10,14,17H,8-9,11H2,1-4H3
InChIKeyLDTFMMLHCDYQBK-UHFFFAOYSA-N
XLogP2.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate (CID 16740801) is tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate is COc1cccc(C2CN(C(=O)OC(C)(C)C)CCN2)c1.
What is the InChIKey of tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate?
The InChIKey is LDTFMMLHCDYQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-9-8-17-14(11-18)12-6-5-7-13(10-12)20-4/h5-7,10,14,17H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate?
tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 16740801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).