tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate

C14H21NO4 — CID 79003996

IUPACtert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate
SMILESCOc1ccc(CNCC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)9-15-8-10-5-6-12(18-4)11(16)7-10/h5-7,15-16H,8-9H2,1-4H3
InChIKeyVJBCTUKIOJEYNI-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.83
Rot. Bonds5

About tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate

tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate (PubChem CID 79003996) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate
PubChem CID79003996
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nametert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate
SMILESCOc1ccc(CNCC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)9-15-8-10-5-6-12(18-4)11(16)7-10/h5-7,15-16H,8-9H2,1-4H3
InChIKeyVJBCTUKIOJEYNI-UHFFFAOYSA-N
XLogP1.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
N-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methylacetamide
CID 104923410
tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
CID 106817005
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
CID 78994243
tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate
CID 71919225
3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
CID 66168561
tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111
methyl 2-[(4-methoxy-3-propan-2-ylphenyl)methylamino]acetate
CID 115232859
tert-butyl 2-[[4-(methylcarbamoyl)phenyl]methylamino]acetate
CID 112731305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate (CID 79003996) is tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate is COc1ccc(CNCC(=O)OC(C)(C)C)cc1O.
What is the InChIKey of tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate?
The InChIKey is VJBCTUKIOJEYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(17)9-15-8-10-5-6-12(18-4)11(16)7-10/h5-7,15-16H,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate?
tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate has a molecular weight of 267.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate is sourced from PubChem (CID 79003996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).