tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate

C22H38N2O5 — CID 170003687

IUPACtert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate
SMILESC[C@H](NN)c1ccc(OCCCCCOCCCOCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H38N2O5/c1-18(24-23)19-9-11-20(12-10-19)28-16-7-5-6-13-26-14-8-15-27-17-21(25)29-22(2,3)4/h9-12,18,24H,5-8,13-17,23H2,1-4H3/t18-/m0/s1
InChIKeyFLRPNGIOGLMYBC-SFHVURJKSA-N
MW410.56 g/mol
LogP3.53
Rot. Bonds15

About tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate

tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate (PubChem CID 170003687) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate
PubChem CID170003687
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Nametert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate
SMILESC[C@H](NN)c1ccc(OCCCCCOCCCOCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H38N2O5/c1-18(24-23)19-9-11-20(12-10-19)28-16-7-5-6-13-26-14-8-15-27-17-21(25)29-22(2,3)4/h9-12,18,24H,5-8,13-17,23H2,1-4H3/t18-/m0/s1
InChIKeyFLRPNGIOGLMYBC-SFHVURJKSA-N
XLogP3.53
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
CID 164592816
tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 167192994
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride
CID 164592815
tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate
CID 167366130
tert-butyl 2-[3-(6-methylheptoxy)propoxy]acetate
CID 167404760
1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one
CID 126671533
[(1S)-1-(4-butoxyphenyl)ethyl]hydrazine
CID 98014048
tert-butyl 2-(3-hexoxypropoxy)acetate
CID 122428498
methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate
CID 168969969
tert-butyl 2-[2-[2-[2-(4-ethoxyphenoxy)ethyl-methylamino]ethoxy]ethoxy]acetate
CID 135278255
tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate
CID 126654447
tert-butyl 2-[2-[2-[3-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate
CID 126602178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate (CID 170003687) is tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate is C[C@H](NN)c1ccc(OCCCCCOCCCOCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate?
The InChIKey is FLRPNGIOGLMYBC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-18(24-23)19-9-11-20(12-10-19)28-16-7-5-6-13-26-14-8-15-27-17-21(25)29-22(2,3)4/h9-12,18,24H,5-8,13-17,23H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate?
tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate has a molecular weight of 410.56 g/mol, XLogP of 3.53, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate is sourced from PubChem (CID 170003687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).