tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C27H34N4O4 — CID 91583605

IUPACtert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C27H34N4O4/c1-20(29-26(33)35-27(2,3)4)25(32)31-15-13-30(14-16-31)17-18-34-24-11-9-23(10-12-24)22-7-5-21(19-28)6-8-22/h5-12,20H,13-18H2,1-4H3,(H,29,33)/t20-/m1/s1
InChIKeyQKFZELIIRHIRSI-HXUWFJFHSA-N
MW478.59 g/mol
LogP3.66
Rot. Bonds7

About tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 91583605) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID91583605
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Nametert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C27H34N4O4/c1-20(29-26(33)35-27(2,3)4)25(32)31-15-13-30(14-16-31)17-18-34-24-11-9-23(10-12-24)22-7-5-21(19-28)6-8-22/h5-12,20H,13-18H2,1-4H3,(H,29,33)/t20-/m1/s1
InChIKeyQKFZELIIRHIRSI-HXUWFJFHSA-N
XLogP3.66
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 91583605) is tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is QKFZELIIRHIRSI-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-20(29-26(33)35-27(2,3)4)25(32)31-15-13-30(14-16-31)17-18-34-24-11-9-23(10-12-24)22-7-5-21(19-28)6-8-22/h5-12,20H,13-18H2,1-4H3,(H,29,33)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 478.59 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91583605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).