methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate

C12H15NO5 — CID 87405723

IUPACmethyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate
SMILESCOC(=O)c1cc(C=O)c(O)c([C@@H](N)CCO)c1
InChIInChI=1S/C12H15NO5/c1-18-12(17)7-4-8(6-15)11(16)9(5-7)10(13)2-3-14/h4-6,10,14,16H,2-3,13H2,1H3/t10-/m0/s1
InChIKeyWSNGGCUDFZSYNX-JTQLQIEISA-N
MW253.25 g/mol
LogP0.37
Rot. Bonds5

About methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate

methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate (PubChem CID 87405723) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate
PubChem CID87405723
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate
SMILESCOC(=O)c1cc(C=O)c(O)c([C@@H](N)CCO)c1
InChIInChI=1S/C12H15NO5/c1-18-12(17)7-4-8(6-15)11(16)9(5-7)10(13)2-3-14/h4-6,10,14,16H,2-3,13H2,1H3/t10-/m0/s1
InChIKeyWSNGGCUDFZSYNX-JTQLQIEISA-N
XLogP0.37
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
methyl 3-formyl-4-hydroxy-5-iodobenzoate
CID 86251227
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
CID 171230700
4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117478821
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 4-fluoro-3-formyl-5-methylbenzoate
CID 164893562
2-(1-amino-3-hydroxypropyl)-4-methoxy-6-(trifluoromethyl)phenol
CID 84807568
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
CID 171212703
methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
CID 126649487
methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate
CID 166556203
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate?
The IUPAC name of methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate (CID 87405723) is methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate is COC(=O)c1cc(C=O)c(O)c([C@@H](N)CCO)c1.
What is the InChIKey of methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate?
The InChIKey is WSNGGCUDFZSYNX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO5/c1-18-12(17)7-4-8(6-15)11(16)9(5-7)10(13)2-3-14/h4-6,10,14,16H,2-3,13H2,1H3/t10-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate?
methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate has a molecular weight of 253.25 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate is sourced from PubChem (CID 87405723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).