(7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid

C15H22N2O5 — CID 170988243

IUPAC(7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid
SMILESCC(=O)Nc1c[nH]c(C(=O)O[C@H](C)CCCCCC(=O)O)c1
InChIInChI=1S/C15H22N2O5/c1-10(6-4-3-5-7-14(19)20)22-15(21)13-8-12(9-16-13)17-11(2)18/h8-10,16H,3-7H2,1-2H3,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyLOKUHMMKETXSFL-SNVBAGLBSA-N
MW310.35 g/mol
LogP2.55
Rot. Bonds9

About (7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid

(7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid (PubChem CID 170988243) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid.

Molecular Properties

Compound Name(7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid
PubChem CID170988243
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid
SMILESCC(=O)Nc1c[nH]c(C(=O)O[C@H](C)CCCCCC(=O)O)c1
InChIInChI=1S/C15H22N2O5/c1-10(6-4-3-5-7-14(19)20)22-15(21)13-8-12(9-16-13)17-11(2)18/h8-10,16H,3-7H2,1-2H3,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyLOKUHMMKETXSFL-SNVBAGLBSA-N
XLogP2.55
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-Nitropyrrole-2-carboxylate
CID 242169
ethyl 1H-pyrrolo(3,2-b)pyridine-2-carboxylate
CID 11579250
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] 1H-pyrrole-2-carboxylate
CID 44404669
Ethyl 3-amino-1H-pyrrole-2-carboxylate
CID 2773439
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] 1H-pyrrole-2-carboxylate
CID 44404672
Ethyl 4-acetamido-1-methylpyrrole-2-carboxylate
CID 332143
Methyl 4-amino-1H-pyrrole-2-carboxylate hydrochloride
CID 43810572
Endostemonine B
CID 170988245
Endostemonine C
CID 170988246
Endostemonine D
CID 170988247
Ethyl 4-acetamido-1,5-dimethyl-1H-pyrrole-2-carboxylate
CID 332145
methyl 4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxylate
CID 11345817

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid?
The IUPAC name of (7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid (CID 170988243) is (7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid.
What is the SMILES notation for (7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid?
The canonical SMILES for (7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid is CC(=O)Nc1c[nH]c(C(=O)O[C@H](C)CCCCCC(=O)O)c1.
What is the InChIKey of (7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid?
The InChIKey is LOKUHMMKETXSFL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-10(6-4-3-5-7-14(19)20)22-15(21)13-8-12(9-16-13)17-11(2)18/h8-10,16H,3-7H2,1-2H3,(H,17,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid?
(7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoic acid is sourced from PubChem (CID 170988243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).