(2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate

C13H19NO4 — CID 91508784

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C13H19NO4/c1-2-9-3-5-10(6-4-9)13(17)18-14-11(15)7-8-12(14)16/h7-10,15-16H,2-6H2,1H3
InChIKeyPKRMXBIIFOPVRX-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.07
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate (PubChem CID 91508784) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate
PubChem CID91508784
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C13H19NO4/c1-2-9-3-5-10(6-4-9)13(17)18-14-11(15)7-8-12(14)16/h7-10,15-16H,2-6H2,1H3
InChIKeyPKRMXBIIFOPVRX-UHFFFAOYSA-N
XLogP2.07
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) adamantane-1-carboxylate
CID 53804822
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 90845127
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 90920224

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate (CID 91508784) is (2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate is CCC1CCC(C(=O)On2c(O)ccc2O)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate?
The InChIKey is PKRMXBIIFOPVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-9-3-5-10(6-4-9)13(17)18-14-11(15)7-8-12(14)16/h7-10,15-16H,2-6H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 91508784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).