tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate

C28H37N3O5 — CID 145386490

IUPACtert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate
SMILESCC1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.COC(=O)c1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C17H26N2O2.C11H11NO3/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4;1-12-6-8-4-3-7(11(14)15-2)5-9(8)10(12)13/h5-9,14H,10-13H2,1-4H3;3-5H,6H2,1-2H3
InChIKeyFIAFLRYIQCAXRQ-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate

tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 145386490) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate
PubChem CID145386490
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Nametert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate
SMILESCC1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.COC(=O)c1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C17H26N2O2.C11H11NO3/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4;1-12-6-8-4-3-7(11(14)15-2)5-9(8)10(12)13/h5-9,14H,10-13H2,1-4H3;3-5H,6H2,1-2H3
InChIKeyFIAFLRYIQCAXRQ-UHFFFAOYSA-N
XLogP4.19
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate (CID 145386490) is tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate is CC1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.COC(=O)c1ccc2c(c1)C(=O)N(C)C2.
What is the InChIKey of tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is FIAFLRYIQCAXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.C11H11NO3/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4;1-12-6-8-4-3-7(11(14)15-2)5-9(8)10(12)13/h5-9,14H,10-13H2,1-4H3;3-5H,6H2,1-2H3.
What are the key properties of tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate?
tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 145386490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).