tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate

C23H35N3O4 — CID 158060277

IUPACtert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(OCC(=O)N2CCCC2)c1
InChIInChI=1S/C23H35N3O4/c1-18-7-8-19(20(15-18)29-17-21(27)25-9-5-6-10-25)16-24-11-13-26(14-12-24)22(28)30-23(2,3)4/h7-8,15H,5-6,9-14,16-17H2,1-4H3
InChIKeyNBBBHNYMDWSPRF-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 158060277) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID158060277
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(OCC(=O)N2CCCC2)c1
InChIInChI=1S/C23H35N3O4/c1-18-7-8-19(20(15-18)29-17-21(27)25-9-5-6-10-25)16-24-11-13-26(14-12-24)22(28)30-23(2,3)4/h7-8,15H,5-6,9-14,16-17H2,1-4H3
InChIKeyNBBBHNYMDWSPRF-UHFFFAOYSA-N
XLogP3.05
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate (CID 158060277) is tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate is Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(OCC(=O)N2CCCC2)c1.
What is the InChIKey of tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NBBBHNYMDWSPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-18-7-8-19(20(15-18)29-17-21(27)25-9-5-6-10-25)16-24-11-13-26(14-12-24)22(28)30-23(2,3)4/h7-8,15H,5-6,9-14,16-17H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 158060277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).