ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate

C29H34N2O2 — CID 10694513

IUPACethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1C(C)C
InChIInChI=1S/C29H34N2O2/c1-4-33-28(32)27-22-30(20-21-31(27)23(2)3)29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27H,4,20-22H2,1-3H3
InChIKeyOXCFGNCKNNJUKY-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.94
Rot. Bonds7

About ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate

ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate (PubChem CID 10694513) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate
PubChem CID10694513
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Nameethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1C(C)C
InChIInChI=1S/C29H34N2O2/c1-4-33-28(32)27-22-30(20-21-31(27)23(2)3)29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27H,4,20-22H2,1-3H3
InChIKeyOXCFGNCKNNJUKY-UHFFFAOYSA-N
XLogP4.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-tritylpiperazine-1-carboxylate
CID 147686070
ethyl 2-(4-tritylpiperazin-1-yl)acetate
CID 10158732
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CID 7272310
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (2S)-4-methyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697766
benzyl 1-tritylaziridine-2-carboxylate
CID 13191985
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate
CID 117009983
(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 170313768

Frequently Asked Questions

What is the IUPAC name of ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate?
The IUPAC name of ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate (CID 10694513) is ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate?
The canonical SMILES for ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate is CCOC(=O)C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1C(C)C.
What is the InChIKey of ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate?
The InChIKey is OXCFGNCKNNJUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-4-33-28(32)27-22-30(20-21-31(27)23(2)3)29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27H,4,20-22H2,1-3H3.
What are the key properties of ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate?
ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate is sourced from PubChem (CID 10694513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).