diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate

C15H21NO6 — CID 168594671

IUPACdiethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1ccc(NCC(O)CO)c(C(=O)OCC)c1
InChIInChI=1S/C15H21NO6/c1-3-21-14(19)10-5-6-13(16-8-11(18)9-17)12(7-10)15(20)22-4-2/h5-7,11,16-18H,3-4,8-9H2,1-2H3
InChIKeyYXCSIKYCTRRQIO-UHFFFAOYSA-N
MW311.33 g/mol
LogP0.81
Rot. Bonds8

About diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate

diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate (PubChem CID 168594671) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate
PubChem CID168594671
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Namediethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1ccc(NCC(O)CO)c(C(=O)OCC)c1
InChIInChI=1S/C15H21NO6/c1-3-21-14(19)10-5-6-13(16-8-11(18)9-17)12(7-10)15(20)22-4-2/h5-7,11,16-18H,3-4,8-9H2,1-2H3
InChIKeyYXCSIKYCTRRQIO-UHFFFAOYSA-N
XLogP0.81
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate
CID 168596818
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
ethyl 4-hydroxybenzoate;propane-1,2,3-triol
CID 158935793
2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate
CID 168594330
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate
CID 168638446
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
3-amino-4-(2,3-dihydroxypropylamino)benzamide
CID 66176345
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
5-chloro-2-(2,3-dihydroxypropylamino)benzamide
CID 168593745

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate (CID 168594671) is diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate is CCOC(=O)c1ccc(NCC(O)CO)c(C(=O)OCC)c1.
What is the InChIKey of diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate?
The InChIKey is YXCSIKYCTRRQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-3-21-14(19)10-5-6-13(16-8-11(18)9-17)12(7-10)15(20)22-4-2/h5-7,11,16-18H,3-4,8-9H2,1-2H3.
What are the key properties of diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate?
diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate has a molecular weight of 311.33 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 168594671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).