tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate

C26H33ClN2O4 — CID 159203012

IUPACtert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CCCC(=O)OCc3ccccc3)cc2Cl)CC1
InChIInChI=1S/C26H33ClN2O4/c1-26(2,3)33-25(31)29-16-14-28(15-17-29)23-13-12-20(18-22(23)27)10-7-11-24(30)32-19-21-8-5-4-6-9-21/h4-6,8-9,12-13,18H,7,10-11,14-17,19H2,1-3H3
InChIKeyOPLXXPPMLZMRRL-UHFFFAOYSA-N
MW473.01 g/mol
LogP5.46
Rot. Bonds7

About tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate (PubChem CID 159203012) has the molecular formula C26H33ClN2O4 and a molecular weight of 473.01 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate
PubChem CID159203012
Molecular FormulaC26H33ClN2O4
Molecular Weight473.01 g/mol
Exact Mass472.21
IUPAC Nametert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CCCC(=O)OCc3ccccc3)cc2Cl)CC1
InChIInChI=1S/C26H33ClN2O4/c1-26(2,3)33-25(31)29-16-14-28(15-17-29)23-13-12-20(18-22(23)27)10-7-11-24(30)32-19-21-8-5-4-6-9-21/h4-6,8-9,12-13,18H,7,10-11,14-17,19H2,1-3H3
InChIKeyOPLXXPPMLZMRRL-UHFFFAOYSA-N
XLogP5.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate (CID 159203012) is tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(CCCC(=O)OCc3ccccc3)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate?
The InChIKey is OPLXXPPMLZMRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O4/c1-26(2,3)33-25(31)29-16-14-28(15-17-29)23-13-12-20(18-22(23)27)10-7-11-24(30)32-19-21-8-5-4-6-9-21/h4-6,8-9,12-13,18H,7,10-11,14-17,19H2,1-3H3.
What are the key properties of tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate has a molecular weight of 473.01 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 159203012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).