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

C14H21NO3 — CID 112607107

IUPACtert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate
SMILESCc1cccc(CNCC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C14H21NO3/c1-10-6-5-7-11(13(10)17)8-15-9-12(16)18-14(2,3)4/h5-7,15,17H,8-9H2,1-4H3
InChIKeyLCWFCMDNJNWSFA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.13
Rot. Bonds4

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

tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate (PubChem CID 112607107) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate
PubChem CID112607107
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate
SMILESCc1cccc(CNCC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C14H21NO3/c1-10-6-5-7-11(13(10)17)8-15-9-12(16)18-14(2,3)4/h5-7,15,17H,8-9H2,1-4H3
InChIKeyLCWFCMDNJNWSFA-UHFFFAOYSA-N
XLogP2.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
tert-butyl 2-[(3-methyl-2-pyridinyl)methylamino]acetate
CID 63305533
N,N-diethyl-2-[(2-hydroxy-3-methylphenyl)methylamino]acetamide
CID 112554364
2-methyl-6-[(2,2,3-trimethylbutylamino)methyl]phenol
CID 102673408
tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate
CID 81462864
2-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-6-methylphenol
CID 112555005
3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
CID 112606379
tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
CID 106817005
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419
tert-butyl 2-(3-hydroxyanilino)acetate
CID 68777039
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2480657

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate (CID 112607107) is tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate is Cc1cccc(CNCC(=O)OC(C)(C)C)c1O.
What is the InChIKey of tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate?
The InChIKey is LCWFCMDNJNWSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-6-5-7-11(13(10)17)8-15-9-12(16)18-14(2,3)4/h5-7,15,17H,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate?
tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate has a molecular weight of 251.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate is sourced from PubChem (CID 112607107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).