2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid

C12H18N2O3 — CID 114273587

IUPAC2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(CNCC2CCOC2)cc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8-11(12(15)16)4-10(14-8)6-13-5-9-2-3-17-7-9/h4,9,13-14H,2-3,5-7H2,1H3,(H,15,16)
InChIKeyZWNPNPDAMVJUSM-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.15
Rot. Bonds5

About 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid

2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 114273587) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID114273587
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(CNCC2CCOC2)cc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8-11(12(15)16)4-10(14-8)6-13-5-9-2-3-17-7-9/h4,9,13-14H,2-3,5-7H2,1H3,(H,15,16)
InChIKeyZWNPNPDAMVJUSM-UHFFFAOYSA-N
XLogP1.15
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(oxolan-3-ylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103242542
2-methyl-5-[[[2-[(3S)-oxolan-3-yl]acetyl]amino]methyl]furan-3-carboxylic acid
CID 125152458
methyl 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]furan-3-carboxylate
CID 54932235
N-[(4-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 43196113
N-[(4-fluoro-2-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 62134262
5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 82875290
2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid
CID 103242573
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 115710507
5-(oxolan-3-ylmethylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 54931892
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 106369698
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 107911452
methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415550

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid (CID 114273587) is 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(CNCC2CCOC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is ZWNPNPDAMVJUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-11(12(15)16)4-10(14-8)6-13-5-9-2-3-17-7-9/h4,9,13-14H,2-3,5-7H2,1H3,(H,15,16).
What are the key properties of 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid?
2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 114273587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).