5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid

C13H22N2O3 — CID 114273545

IUPAC5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid
SMILESCOCCC(C)NCc1cc(C(=O)O)c(C)n1C
InChIInChI=1S/C13H22N2O3/c1-9(5-6-18-4)14-8-11-7-12(13(16)17)10(2)15(11)3/h7,9,14H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyMKMHXHJMVUSQKF-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.55
Rot. Bonds7

About 5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid

5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid (PubChem CID 114273545) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid
PubChem CID114273545
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid
SMILESCOCCC(C)NCc1cc(C(=O)O)c(C)n1C
InChIInChI=1S/C13H22N2O3/c1-9(5-6-18-4)14-8-11-7-12(13(16)17)10(2)15(11)3/h7,9,14H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyMKMHXHJMVUSQKF-UHFFFAOYSA-N
XLogP1.55
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine
CID 64600295
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxybutan-2-amine
CID 79579267
4-[(4-methoxybutan-2-ylamino)methyl]-3-methylbenzamide
CID 114480398
5-[(4-methoxybutan-2-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 62733720
4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid
CID 122036060
5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid
CID 64604818
N-[(1,3-dimethylindol-2-yl)methyl]-4-methoxybutan-2-amine
CID 107235779
N-[(2,5-dimethylfuran-3-yl)methyl]-4-methoxybutan-2-amine
CID 115688380
3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid
CID 64604730
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735
3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid
CID 64603087

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid (CID 114273545) is 5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid is COCCC(C)NCc1cc(C(=O)O)c(C)n1C.
What is the InChIKey of 5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid?
The InChIKey is MKMHXHJMVUSQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(5-6-18-4)14-8-11-7-12(13(16)17)10(2)15(11)3/h7,9,14H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid?
5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 114273545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).