(7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid

C13H19NO4 — CID 170988251

IUPAC(7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid
SMILESC[C@H](CCCCCC(=O)O)OC(=O)c1ccc[nH]1
InChIInChI=1S/C13H19NO4/c1-10(6-3-2-4-8-12(15)16)18-13(17)11-7-5-9-14-11/h5,7,9-10,14H,2-4,6,8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyLIIBXBBVDHJOGW-SNVBAGLBSA-N
MW253.30 g/mol
LogP2.60
Rot. Bonds8

About (7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid

(7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid (PubChem CID 170988251) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid.

Molecular Properties

Compound Name(7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid
PubChem CID170988251
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid
SMILESC[C@H](CCCCCC(=O)O)OC(=O)c1ccc[nH]1
InChIInChI=1S/C13H19NO4/c1-10(6-3-2-4-8-12(15)16)18-13(17)11-7-5-9-14-11/h5,7,9-10,14H,2-4,6,8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyLIIBXBBVDHJOGW-SNVBAGLBSA-N
XLogP2.60
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
methyl 4-propionyl-1H-pyrrole-2-carboxylate
CID 40148016
methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate
CID 1489179
methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate
CID 4207476
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 301354
4-phenethyl-1H-pyrrole-2-carboxylic Acid
CID 11845294
Damipipecolin
CID 16742594

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid?
The IUPAC name of (7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid (CID 170988251) is (7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid.
What is the SMILES notation for (7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid?
The canonical SMILES for (7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid is C[C@H](CCCCCC(=O)O)OC(=O)c1ccc[nH]1.
What is the InChIKey of (7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid?
The InChIKey is LIIBXBBVDHJOGW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10(6-3-2-4-8-12(15)16)18-13(17)11-7-5-9-14-11/h5,7,9-10,14H,2-4,6,8H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid?
(7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(1H-pyrrole-2-carbonyloxy)octanoic acid is sourced from PubChem (CID 170988251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).