4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid

C11H18N2O2 — CID 116908269

IUPAC4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid
SMILESCC(CC(c1cc[nH]c1)N(C)C)C(=O)O
InChIInChI=1S/C11H18N2O2/c1-8(11(14)15)6-10(13(2)3)9-4-5-12-7-9/h4-5,7-8,10,12H,6H2,1-3H3,(H,14,15)
InChIKeyPLDOWYGEFBLVBS-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.73
Rot. Bonds5

About 4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid

4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid (PubChem CID 116908269) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid
PubChem CID116908269
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid
SMILESCC(CC(c1cc[nH]c1)N(C)C)C(=O)O
InChIInChI=1S/C11H18N2O2/c1-8(11(14)15)6-10(13(2)3)9-4-5-12-7-9/h4-5,7-8,10,12H,6H2,1-3H3,(H,14,15)
InChIKeyPLDOWYGEFBLVBS-UHFFFAOYSA-N
XLogP1.73
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid
CID 116913167
4-(dimethylamino)-4-(1H-indol-3-yl)-2-methylbutanoic acid
CID 116908267
methyl 2-(dimethylamino)-2-(1H-pyrrol-3-yl)acetate
CID 116857108
4-(dimethylamino)-4-(2-fluorophenyl)-2-methylbutanoic acid
CID 116908280
N,N,N'-trimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
CID 116905271
4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid
CID 116908445
2-acetamido-2-(1H-pyrrol-3-yl)acetic acid
CID 14212860
(2R)-2-methoxy-2-(1H-pyrrol-3-yl)acetic acid
CID 170443503
2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid
CID 116959709
N'-methyl-2-(1H-pyrrol-3-yl)propanehydrazide
CID 116847036
4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid
CID 116908253
N,N,2-trimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
CID 116905378

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid?
The IUPAC name of 4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid (CID 116908269) is 4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid is CC(CC(c1cc[nH]c1)N(C)C)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid?
The InChIKey is PLDOWYGEFBLVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8(11(14)15)6-10(13(2)3)9-4-5-12-7-9/h4-5,7-8,10,12H,6H2,1-3H3,(H,14,15).
What are the key properties of 4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid?
4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid has a molecular weight of 210.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid is sourced from PubChem (CID 116908269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).