methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate

C11H15NO5 — CID 170828633

IUPACmethyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CN)cc1O
InChIInChI=1S/C11H15NO5/c1-17-11(16)7-3-2-6(4-8(7)13)10(15)9(14)5-12/h2-4,9-10,13-15H,5,12H2,1H3
InChIKeyYURTVZHCJFLLKY-UHFFFAOYSA-N
MW241.24 g/mol
LogP-0.47
Rot. Bonds4

About methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate

methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate (PubChem CID 170828633) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate
PubChem CID170828633
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namemethyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CN)cc1O
InChIInChI=1S/C11H15NO5/c1-17-11(16)7-3-2-6(4-8(7)13)10(15)9(14)5-12/h2-4,9-10,13-15H,5,12H2,1H3
InChIKeyYURTVZHCJFLLKY-UHFFFAOYSA-N
XLogP-0.47
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate
CID 171887245
methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
CID 171894353
4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878228
1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
CID 171862332
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
CID 171874646
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931
3-amino-1-(3-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827972
methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate
CID 170829177

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate?
The IUPAC name of methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate (CID 170828633) is methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate?
The canonical SMILES for methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate is COC(=O)c1ccc(C(O)C(O)CN)cc1O.
What is the InChIKey of methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate?
The InChIKey is YURTVZHCJFLLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-17-11(16)7-3-2-6(4-8(7)13)10(15)9(14)5-12/h2-4,9-10,13-15H,5,12H2,1H3.
What are the key properties of methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate?
methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate has a molecular weight of 241.24 g/mol, XLogP of -0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate is sourced from PubChem (CID 170828633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).