methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate

C16H17NO4 — CID 141277770

IUPACmethyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate
SMILESCOC(=O)c1cc(O)c(O)c(N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C16H17NO4/c1-10(11-6-4-3-5-7-11)17-13-8-12(16(20)21-2)9-14(18)15(13)19/h3-10,17-19H,1-2H3/t10-/m1/s1
InChIKeyFCMOQSZCIYLRJM-SNVBAGLBSA-N
MW287.32 g/mol
LogP3.06
Rot. Bonds4

About methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate

methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate (PubChem CID 141277770) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate
PubChem CID141277770
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate
SMILESCOC(=O)c1cc(O)c(O)c(N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C16H17NO4/c1-10(11-6-4-3-5-7-11)17-13-8-12(16(20)21-2)9-14(18)15(13)19/h3-10,17-19H,1-2H3/t10-/m1/s1
InChIKeyFCMOQSZCIYLRJM-SNVBAGLBSA-N
XLogP3.06
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 3,4-dihydroxy-5-(methylamino)benzoate
CID 130016117
methyl 5-fluoro-2-(1-phenylethylamino)benzoate
CID 43735544
methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
CID 43684447
methyl 5-fluoro-6-[[(1R)-1-phenylethyl]amino]pyridine-3-carboxylate
CID 156720982
methyl 2-amino-3-(1-phenylethylamino)benzoate
CID 115544214
methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate
CID 43684479
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
methyl 3,4-dihydroxy-5-(propylamino)benzoate
CID 141277763
methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate
CID 107705419
4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid
CID 99977103
methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate
CID 82776037

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate?
The IUPAC name of methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate (CID 141277770) is methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate.
What is the SMILES notation for methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate?
The canonical SMILES for methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate is COC(=O)c1cc(O)c(O)c(N[C@H](C)c2ccccc2)c1.
What is the InChIKey of methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate?
The InChIKey is FCMOQSZCIYLRJM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10(11-6-4-3-5-7-11)17-13-8-12(16(20)21-2)9-14(18)15(13)19/h3-10,17-19H,1-2H3/t10-/m1/s1.
What are the key properties of methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate?
methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate has a molecular weight of 287.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate is sourced from PubChem (CID 141277770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).