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

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

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Related Compounds

tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 158060276
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid
CID 68600464
tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate
CID 134509441
2-[2-(hydroxymethyl)-4-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 63325592
tert-butyl 4-[[2-(4-methoxypiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 159125056
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 134507804
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 52511461
tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 161240197
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922

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).