tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C24H49FN4O7 — CID 138695684

IUPACtert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCOCCN1CCN(CCOCC(F)CN)CC1
InChIInChI=1S/C24H49FN4O7/c1-24(2,3)36-23(30)27-4-11-31-14-16-33-18-19-34-17-15-32-12-9-28-5-7-29(8-6-28)10-13-35-21-22(25)20-26/h22H,4-21,26H2,1-3H3,(H,27,30)
InChIKeyYSLZZJOBMCIZEI-UHFFFAOYSA-N
MW524.68 g/mol
LogP0.51
Rot. Bonds21

About tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 138695684) has the molecular formula C24H49FN4O7 and a molecular weight of 524.68 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID138695684
Molecular FormulaC24H49FN4O7
Molecular Weight524.68 g/mol
Exact Mass524.36
IUPAC Nametert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCOCCN1CCN(CCOCC(F)CN)CC1
InChIInChI=1S/C24H49FN4O7/c1-24(2,3)36-23(30)27-4-11-31-14-16-33-18-19-34-17-15-32-12-9-28-5-7-29(8-6-28)10-13-35-21-22(25)20-26/h22H,4-21,26H2,1-3H3,(H,27,30)
InChIKeyYSLZZJOBMCIZEI-UHFFFAOYSA-N
XLogP0.51
TPSA116.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 138695684) is tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCOCCOCCN1CCN(CCOCC(F)CN)CC1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is YSLZZJOBMCIZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49FN4O7/c1-24(2,3)36-23(30)27-4-11-31-14-16-33-18-19-34-17-15-32-12-9-28-5-7-29(8-6-28)10-13-35-21-22(25)20-26/h22H,4-21,26H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 524.68 g/mol, XLogP of 0.51, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[2-[4-[2-(3-amino-2-fluoropropoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 138695684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).