(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate

C12H15NO4 — CID 123766086

IUPAC(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(On1c(O)ccc1O)C1CC2CCC1C2
InChIInChI=1S/C12H15NO4/c14-10-3-4-11(15)13(10)17-12(16)9-6-7-1-2-8(9)5-7/h3-4,7-9,14-15H,1-2,5-6H2
InChIKeyUBBHNRQFRKBYCF-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.29
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate

(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123766086) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID123766086
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(On1c(O)ccc1O)C1CC2CCC1C2
InChIInChI=1S/C12H15NO4/c14-10-3-4-11(15)13(10)17-12(16)9-6-7-1-2-8(9)5-7/h3-4,7-9,14-15H,1-2,5-6H2
InChIKeyUBBHNRQFRKBYCF-UHFFFAOYSA-N
XLogP1.29
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) adamantane-1-carboxylate
CID 53804822
(2,5-dihydroxypyrrol-1-yl) (10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 91543319
(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
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683
(2,5-Dihydroxypyrrol-1-yl) cyclopentanecarboxylate
CID 53810990
2-[8-(2,5-Dihydroxypyrrol-1-yl)oxy-8-oxooctyl]dodecanoic acid
CID 53886180
(2,5-Dihydroxypyrrol-1-yl) octanoate
CID 53995831
14-(2,5-Dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid
CID 54131569
(2,5-Dihydroxypyrrol-1-yl) cyclohexanecarboxylate
CID 54148134
(2,5-Dihydroxypyrrol-1-yl) decanoate
CID 54239220
(2,5-Dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 54427879

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate (CID 123766086) is (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate is O=C(On1c(O)ccc1O)C1CC2CCC1C2.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UBBHNRQFRKBYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-10-3-4-11(15)13(10)17-12(16)9-6-7-1-2-8(9)5-7/h3-4,7-9,14-15H,1-2,5-6H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate?
(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.29, 2 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) bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123766086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).