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

C11H15NO4 — CID 170988246

IUPAC(5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid
SMILESC[C@H](CCCC(=O)O)OC(=O)c1ccc[nH]1
InChIInChI=1S/C11H15NO4/c1-8(4-2-6-10(13)14)16-11(15)9-5-3-7-12-9/h3,5,7-8,12H,2,4,6H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyXMXSDBSGVCOIST-MRVPVSSYSA-N
MW225.24 g/mol
LogP1.81
Rot. Bonds6

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

(5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid (PubChem CID 170988246) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid.

Molecular Properties

Compound Name(5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid
PubChem CID170988246
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid
SMILESC[C@H](CCCC(=O)O)OC(=O)c1ccc[nH]1
InChIInChI=1S/C11H15NO4/c1-8(4-2-6-10(13)14)16-11(15)9-5-3-7-12-9/h3,5,7-8,12H,2,4,6H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyXMXSDBSGVCOIST-MRVPVSSYSA-N
XLogP1.81
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrrole-2-Carboxylic Acid
CID 12473
1H-Pyrrole-2-carboxylic acid, 5-methyl-, ethyl ester
CID 96598
Pyrrolostatin
CID 5353914
Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Methyl pyrrole-2-carboxylate
CID 136930
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 301354
Damipipecolin
CID 16742594
methyl 4-fluoro-1H-pyrrole-2-carboxylate
CID 45089983
Ethyl 1-methylpyrrole-2-carboxylate
CID 90112
Methyl 4-methylpyrrole-2-carboxylate
CID 205982
Ethyl 3-ethyl-1H-pyrrole-2-carboxylate
CID 597427

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid?
The IUPAC name of (5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid (CID 170988246) is (5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid.
What is the SMILES notation for (5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid?
The canonical SMILES for (5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid is C[C@H](CCCC(=O)O)OC(=O)c1ccc[nH]1.
What is the InChIKey of (5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid?
The InChIKey is XMXSDBSGVCOIST-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-8(4-2-6-10(13)14)16-11(15)9-5-3-7-12-9/h3,5,7-8,12H,2,4,6H2,1H3,(H,13,14)/t8-/m1/s1.
What are the key properties of (5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid?
(5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1H-pyrrole-2-carbonyloxy)hexanoic acid is sourced from PubChem (CID 170988246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).