tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate

C19H29NO4 — CID 157478712

IUPACtert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CCC2CCOCC2)c(N)c1
InChIInChI=1S/C19H29NO4/c1-19(2,3)24-18(21)13-23-16-7-6-15(17(20)12-16)5-4-14-8-10-22-11-9-14/h6-7,12,14H,4-5,8-11,13,20H2,1-3H3
InChIKeyBVXDGZKLLLZAEH-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.35
Rot. Bonds6

About tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate

tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate (PubChem CID 157478712) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate
PubChem CID157478712
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CCC2CCOCC2)c(N)c1
InChIInChI=1S/C19H29NO4/c1-19(2,3)24-18(21)13-23-16-7-6-15(17(20)12-16)5-4-14-8-10-22-11-9-14/h6-7,12,14H,4-5,8-11,13,20H2,1-3H3
InChIKeyBVXDGZKLLLZAEH-UHFFFAOYSA-N
XLogP3.35
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate
CID 171627438
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone
CID 104613309
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate
CID 142585779
tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate
CID 19602907
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-oxolan-2-yl]methylamino]phenyl]-oxoazanium
CID 145120985
ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate
CID 144774801
tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate
CID 158093890
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid
CID 119231891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate (CID 157478712) is tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(CCC2CCOCC2)c(N)c1.
What is the InChIKey of tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate?
The InChIKey is BVXDGZKLLLZAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-19(2,3)24-18(21)13-23-16-7-6-15(17(20)12-16)5-4-14-8-10-22-11-9-14/h6-7,12,14H,4-5,8-11,13,20H2,1-3H3.
What are the key properties of tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate?
tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate has a molecular weight of 335.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate is sourced from PubChem (CID 157478712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).