2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid

C12H20N2O2 — CID 116913167

IUPAC2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(c1cc[nH]c1)N(C)C
InChIInChI=1S/C12H20N2O2/c1-8(2)10(12(15)16)11(14(3)4)9-5-6-13-7-9/h5-8,10-11,13H,1-4H3,(H,15,16)
InChIKeyMNGQAAGJTIOBBI-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.97
Rot. Bonds5

About 2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid

2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid (PubChem CID 116913167) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid
PubChem CID116913167
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(c1cc[nH]c1)N(C)C
InChIInChI=1S/C12H20N2O2/c1-8(2)10(12(15)16)11(14(3)4)9-5-6-13-7-9/h5-8,10-11,13H,1-4H3,(H,15,16)
InChIKeyMNGQAAGJTIOBBI-UHFFFAOYSA-N
XLogP1.97
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid
CID 116908269
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid
CID 116908445
N,N,2-trimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
CID 116905378
methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate
CID 116946090
(2R)-2-methoxy-2-(1H-pyrrol-3-yl)acetic acid
CID 170443503
2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid
CID 116913158
methyl 2-(dimethylamino)-2-(1H-pyrrol-3-yl)acetate
CID 116857108
methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate
CID 116960470
2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile
CID 116913716
2,3-diamino-3-(1H-pyrrol-3-yl)propanoic acid
CID 116942235
4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
CID 118928762

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid (CID 116913167) is 2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(c1cc[nH]c1)N(C)C.
What is the InChIKey of 2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid?
The InChIKey is MNGQAAGJTIOBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(2)10(12(15)16)11(14(3)4)9-5-6-13-7-9/h5-8,10-11,13H,1-4H3,(H,15,16).
What are the key properties of 2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid?
2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid has a molecular weight of 224.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 116913167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).