(2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate

C14H22N2O8 — CID 90688224

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate
SMILESCOCCOC(=O)NCCOCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H22N2O8/c1-21-9-10-23-14(20)15-6-8-22-7-2-3-13(19)24-16-11(17)4-5-12(16)18/h4-5,17-18H,2-3,6-10H2,1H3,(H,15,20)
InChIKeyKONLTTLTHIHPAW-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.02
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate (PubChem CID 90688224) has the molecular formula C14H22N2O8 and a molecular weight of 346.34 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate
PubChem CID90688224
Molecular FormulaC14H22N2O8
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate
SMILESCOCCOC(=O)NCCOCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H22N2O8/c1-21-9-10-23-14(20)15-6-8-22-7-2-3-13(19)24-16-11(17)4-5-12(16)18/h4-5,17-18H,2-3,6-10H2,1H3,(H,15,20)
InChIKeyKONLTTLTHIHPAW-UHFFFAOYSA-N
XLogP0.02
TPSA128.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate (CID 90688224) is (2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate is COCCOC(=O)NCCOCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate?
The InChIKey is KONLTTLTHIHPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O8/c1-21-9-10-23-14(20)15-6-8-22-7-2-3-13(19)24-16-11(17)4-5-12(16)18/h4-5,17-18H,2-3,6-10H2,1H3,(H,15,20).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate has a molecular weight of 346.34 g/mol, XLogP of 0.02, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate is sourced from PubChem (CID 90688224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).