1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate

C14H19NO7 — CID 91335893

IUPAC1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate
SMILESCC(OC(=O)On1c(O)ccc1O)OC(=O)C1CCCCC1
InChIInChI=1S/C14H19NO7/c1-9(20-13(18)10-5-3-2-4-6-10)21-14(19)22-15-11(16)7-8-12(15)17/h7-10,16-17H,2-6H2,1H3
InChIKeyDRXJHGCHUBOTGK-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.93
Rot. Bonds4

About 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate

1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate (PubChem CID 91335893) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate
PubChem CID91335893
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate
SMILESCC(OC(=O)On1c(O)ccc1O)OC(=O)C1CCCCC1
InChIInChI=1S/C14H19NO7/c1-9(20-13(18)10-5-3-2-4-6-10)21-14(19)22-15-11(16)7-8-12(15)17/h7-10,16-17H,2-6H2,1H3
InChIKeyDRXJHGCHUBOTGK-UHFFFAOYSA-N
XLogP1.93
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) adamantane-1-carboxylate
CID 53804822
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 123938405
(2,5-Dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanoate
CID 124036450
20-(2,5-Dihydroxypyrrol-1-yl)oxy-20-oxoicosanoic acid
CID 53652462
(2,5-Dihydroxypyrrol-1-yl) pentadecanoate
CID 53684211
(2,5-Dihydroxypyrrol-1-yl) dodecanoate
CID 53700173
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683
(2,5-Dihydroxypyrrol-1-yl) cyclopentanecarboxylate
CID 53810990
(2,5-Dihydroxypyrrol-1-yl) octyl carbonate
CID 53822045
2-[8-(2,5-Dihydroxypyrrol-1-yl)oxy-8-oxooctyl]dodecanoic acid
CID 53886180

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate (CID 91335893) is 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate is CC(OC(=O)On1c(O)ccc1O)OC(=O)C1CCCCC1.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate?
The InChIKey is DRXJHGCHUBOTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO7/c1-9(20-13(18)10-5-3-2-4-6-10)21-14(19)22-15-11(16)7-8-12(15)17/h7-10,16-17H,2-6H2,1H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate?
1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate has a molecular weight of 313.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate is sourced from PubChem (CID 91335893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).