(3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid

C11H15NO5 — CID 170988250

IUPAC(3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid
SMILESC[C@H](C[C@@H](O)CC(=O)O)OC(=O)c1ccc[nH]1
InChIInChI=1S/C11H15NO5/c1-7(5-8(13)6-10(14)15)17-11(16)9-3-2-4-12-9/h2-4,7-8,12-13H,5-6H2,1H3,(H,14,15)/t7-,8-/m1/s1
InChIKeyKRLUQMXTMVRXIG-HTQZYQBOSA-N
MW241.24 g/mol
LogP0.79
Rot. Bonds6

About (3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid

(3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid (PubChem CID 170988250) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is (3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid.

Molecular Properties

Compound Name(3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid
PubChem CID170988250
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name(3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid
SMILESC[C@H](C[C@@H](O)CC(=O)O)OC(=O)c1ccc[nH]1
InChIInChI=1S/C11H15NO5/c1-7(5-8(13)6-10(14)15)17-11(16)9-3-2-4-12-9/h2-4,7-8,12-13H,5-6H2,1H3,(H,14,15)/t7-,8-/m1/s1
InChIKeyKRLUQMXTMVRXIG-HTQZYQBOSA-N
XLogP0.79
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Methyl pyrrole-2-carboxylate
CID 136930
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
Damipipecolin
CID 16742594
Ethyl 3-ethyl-1H-pyrrole-2-carboxylate
CID 597427
Ethyl 4-methyl-1H-pyrrole-2-carboxylate
CID 643361
tert-butyl 1H-pyrrole-2-carboxylate
CID 15458947
Phallusialide C
CID 155545017
Ethyl 3-fluoro-1H-pyrrole-2-carboxylate
CID 10057761
dithiolan-4-yl 1H-pyrrole-2-carboxylate
CID 72163426
dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate
CID 163000909
Endostemonine B
CID 170988245

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid?
The IUPAC name of (3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid (CID 170988250) is (3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid.
What is the SMILES notation for (3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid?
The canonical SMILES for (3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid is C[C@H](C[C@@H](O)CC(=O)O)OC(=O)c1ccc[nH]1.
What is the InChIKey of (3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid?
The InChIKey is KRLUQMXTMVRXIG-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H15NO5/c1-7(5-8(13)6-10(14)15)17-11(16)9-3-2-4-12-9/h2-4,7-8,12-13H,5-6H2,1H3,(H,14,15)/t7-,8-/m1/s1.
What are the key properties of (3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid?
(3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid has a molecular weight of 241.24 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid is sourced from PubChem (CID 170988250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).