(5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid

C12H17NO4 — CID 170988248

IUPAC(5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid
SMILESCc1c[nH]c(C(=O)O[C@H](C)CCCC(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-8-6-10(13-7-8)12(16)17-9(2)4-3-5-11(14)15/h6-7,9,13H,3-5H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyBTXQLXFRYJRRKS-SECBINFHSA-N
MW239.27 g/mol
LogP2.12
Rot. Bonds6

About (5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid

(5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid (PubChem CID 170988248) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid.

Molecular Properties

Compound Name(5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid
PubChem CID170988248
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid
SMILESCc1c[nH]c(C(=O)O[C@H](C)CCCC(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-8-6-10(13-7-8)12(16)17-9(2)4-3-5-11(14)15/h6-7,9,13H,3-5H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyBTXQLXFRYJRRKS-SECBINFHSA-N
XLogP2.12
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 2825669
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
4-methyl-1H-pyrrole-2-carboxylic acid
CID 14643173
Methyl 4-methylpyrrole-2-carboxylate
CID 205982
Ethyl 3-ethyl-1H-pyrrole-2-carboxylate
CID 597427
methyl 4-formyl-1H-pyrrole-2-carboxylate
CID 640310

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
The IUPAC name of (5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid (CID 170988248) is (5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid.
What is the SMILES notation for (5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
The canonical SMILES for (5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid is Cc1c[nH]c(C(=O)O[C@H](C)CCCC(=O)O)c1.
What is the InChIKey of (5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
The InChIKey is BTXQLXFRYJRRKS-SECBINFHSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-6-10(13-7-8)12(16)17-9(2)4-3-5-11(14)15/h6-7,9,13H,3-5H2,1-2H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
(5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid has a molecular weight of 239.27 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid is sourced from PubChem (CID 170988248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).