methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate

C14H21NO4 — CID 70635188

IUPACmethyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(CC(O)NC(C)(C)C)c1
InChIInChI=1S/C14H21NO4/c1-14(2,3)15-12(17)7-9-5-10(13(18)19-4)8-11(16)6-9/h5-6,8,12,15-17H,7H2,1-4H3
InChIKeyUNSGZNIMSXYMKQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate

methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate (PubChem CID 70635188) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate
PubChem CID70635188
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(CC(O)NC(C)(C)C)c1
InChIInChI=1S/C14H21NO4/c1-14(2,3)15-12(17)7-9-5-10(13(18)19-4)8-11(16)6-9/h5-6,8,12,15-17H,7H2,1-4H3
InChIKeyUNSGZNIMSXYMKQ-UHFFFAOYSA-N
XLogP1.43
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-5-(2-methylpropyl)benzoate
CID 58528877
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
methyl 3-carbonochloridoyl-5-hydroxybenzoate
CID 45081214
methyl 3-methyl-5-(2-methylpropyl)benzoate
CID 118269257
methyl 3-hydroxy-5-sulfanylbenzoate
CID 21364998
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 3-tert-butyl-5-(ethoxymethyl)benzoate
CID 58136853
methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 88673923
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
CID 162506450

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate?
The IUPAC name of methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate (CID 70635188) is methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate.
What is the SMILES notation for methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate?
The canonical SMILES for methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate is COC(=O)c1cc(O)cc(CC(O)NC(C)(C)C)c1.
What is the InChIKey of methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate?
The InChIKey is UNSGZNIMSXYMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)15-12(17)7-9-5-10(13(18)19-4)8-11(16)6-9/h5-6,8,12,15-17H,7H2,1-4H3.
What are the key properties of methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate?
methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate has a molecular weight of 267.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate is sourced from PubChem (CID 70635188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).