dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate

C14H17NO5 — CID 12785601

IUPACdimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(N2CCCC2)cc(O)c1C(=O)OC
InChIInChI=1S/C14H17NO5/c1-19-13(17)10-7-9(15-5-3-4-6-15)8-11(16)12(10)14(18)20-2/h7-8,16H,3-6H2,1-2H3
InChIKeyLMYDRRQJRWDMIT-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.57
Rot. Bonds3

About dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate

dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate (PubChem CID 12785601) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate
PubChem CID12785601
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namedimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(N2CCCC2)cc(O)c1C(=O)OC
InChIInChI=1S/C14H17NO5/c1-19-13(17)10-7-9(15-5-3-4-6-15)8-11(16)12(10)14(18)20-2/h7-8,16H,3-6H2,1-2H3
InChIKeyLMYDRRQJRWDMIT-UHFFFAOYSA-N
XLogP1.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate (CID 12785601) is dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate is COC(=O)c1cc(N2CCCC2)cc(O)c1C(=O)OC.
What is the InChIKey of dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate?
The InChIKey is LMYDRRQJRWDMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-13(17)10-7-9(15-5-3-4-6-15)8-11(16)12(10)14(18)20-2/h7-8,16H,3-6H2,1-2H3.
What are the key properties of dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate?
dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate has a molecular weight of 279.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hydroxy-5-pyrrolidin-1-ylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 12785601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).