3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate

C12H15NO5 — CID 174856896

IUPAC3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(O)CN)c1
InChIInChI=1S/C12H15NO5/c1-17-11(15)8-3-2-4-9(5-8)12(16)18-7-10(14)6-13/h2-5,10,14H,6-7,13H2,1H3
InChIKeyOYHNJCICJWJBDX-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.05
Rot. Bonds5

About 3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate

3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 174856896) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID174856896
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(O)CN)c1
InChIInChI=1S/C12H15NO5/c1-17-11(15)8-3-2-4-9(5-8)12(16)18-7-10(14)6-13/h2-5,10,14H,6-7,13H2,1H3
InChIKeyOYHNJCICJWJBDX-UHFFFAOYSA-N
XLogP-0.05
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
CID 178109446
1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate
CID 59248463
3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
CID 162506450
methyl 3-acetylbenzoate
CID 15094405
(3-methoxycarbonylbenzoyl)oxymethanesulfinate
CID 174281999
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629

Frequently Asked Questions

What is the IUPAC name of 3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate (CID 174856896) is 3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OCC(O)CN)c1.
What is the InChIKey of 3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is OYHNJCICJWJBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-11(15)8-3-2-4-9(5-8)12(16)18-7-10(14)6-13/h2-5,10,14H,6-7,13H2,1H3.
What are the key properties of 3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate?
3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 253.25 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 174856896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).