tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate

C15H21NO5 — CID 122149686

IUPACtert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate
SMILESCN(CCC(=O)OC(C)(C)C)C(=O)c1c(O)cccc1O
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-12(19)8-9-16(4)14(20)13-10(17)6-5-7-11(13)18/h5-7,17-18H,8-9H2,1-4H3
InChIKeyUWEOWIPUCNQLPX-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate

tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate (PubChem CID 122149686) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate
PubChem CID122149686
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nametert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate
SMILESCN(CCC(=O)OC(C)(C)C)C(=O)c1c(O)cccc1O
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-12(19)8-9-16(4)14(20)13-10(17)6-5-7-11(13)18/h5-7,17-18H,8-9H2,1-4H3
InChIKeyUWEOWIPUCNQLPX-UHFFFAOYSA-N
XLogP1.90
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(2,6-dimethylpyridine-3-carbonyl)-methylamino]propanoate
CID 71853166
2,6-dihydroxy-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 103749107
2-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]pyridine-4-carboxylic acid
CID 122056020
2,6-dihydroxy-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107329756
tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate
CID 10730324
tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115590823
tert-butyl 3-[cyclopropyl(methyl)amino]propanoate
CID 115590859
methyl 3-[(2,6-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
CID 107689507
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
CID 106707109
methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate
CID 115681679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate?
The IUPAC name of tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate (CID 122149686) is tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate is CN(CCC(=O)OC(C)(C)C)C(=O)c1c(O)cccc1O.
What is the InChIKey of tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate?
The InChIKey is UWEOWIPUCNQLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)21-12(19)8-9-16(4)14(20)13-10(17)6-5-7-11(13)18/h5-7,17-18H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate?
tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate has a molecular weight of 295.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate is sourced from PubChem (CID 122149686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).