tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate

C22H37NO8 — CID 144767912

IUPACtert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate
SMILESCOCCOOCCOCCOCCOc1ccc(C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H37NO8/c1-18(23-21(24)31-22(2,3)4)19-6-8-20(9-7-19)28-15-13-26-11-12-27-14-17-30-29-16-10-25-5/h6-9,18H,10-17H2,1-5H3,(H,23,24)
InChIKeyRMPNJROUCKCUIM-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.28
Rot. Bonds16

About tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate

tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate (PubChem CID 144767912) has the molecular formula C22H37NO8 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate
PubChem CID144767912
Molecular FormulaC22H37NO8
Molecular Weight443.54 g/mol
Exact Mass443.25
IUPAC Nametert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate
SMILESCOCCOOCCOCCOCCOc1ccc(C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H37NO8/c1-18(23-21(24)31-22(2,3)4)19-6-8-20(9-7-19)28-15-13-26-11-12-27-14-17-30-29-16-10-25-5/h6-9,18H,10-17H2,1-5H3,(H,23,24)
InChIKeyRMPNJROUCKCUIM-UHFFFAOYSA-N
XLogP3.28
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate
CID 164592467
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
CID 59861757
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate (CID 144767912) is tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate is COCCOOCCOCCOCCOc1ccc(C(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate?
The InChIKey is RMPNJROUCKCUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO8/c1-18(23-21(24)31-22(2,3)4)19-6-8-20(9-7-19)28-15-13-26-11-12-27-14-17-30-29-16-10-25-5/h6-9,18H,10-17H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate?
tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate has a molecular weight of 443.54 g/mol, XLogP of 3.28, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 144767912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).