3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid

C11H18N2O2 — CID 115220280

IUPAC3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
SMILESCN(CC(C)(C)CC(=O)O)c1ccc[nH]1
InChIInChI=1S/C11H18N2O2/c1-11(2,7-10(14)15)8-13(3)9-5-4-6-12-9/h4-6,12H,7-8H2,1-3H3,(H,14,15)
InChIKeyKHSJIVMJWATPCD-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.95
Rot. Bonds5

About 3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid

3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid (PubChem CID 115220280) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
PubChem CID115220280
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
SMILESCN(CC(C)(C)CC(=O)O)c1ccc[nH]1
InChIInChI=1S/C11H18N2O2/c1-11(2,7-10(14)15)8-13(3)9-5-4-6-12-9/h4-6,12H,7-8H2,1-3H3,(H,14,15)
InChIKeyKHSJIVMJWATPCD-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
CID 115219832
2-methyl-2-[methyl(1H-pyrrol-2-yl)amino]propanoic acid
CID 115127877
4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220259
3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid
CID 115163315
(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid
CID 115237006
4-amino-N,2,2-trimethyl-N-(1H-pyrrol-2-yl)butanamide
CID 115156967
4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220273
3,3,5-trimethyl-5-phenylhexanoic acid
CID 167163397
N-methyl-4-oxo-N-(1H-pyrrol-2-yl)pentanamide
CID 115176799
N-(3-chloropropyl)-N-methyl-1H-pyrrol-2-amine
CID 115215519
4-benzylselanyl-3,3-dimethylbutanoic acid
CID 561464
3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid
CID 115220460

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid (CID 115220280) is 3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid is CN(CC(C)(C)CC(=O)O)c1ccc[nH]1.
What is the InChIKey of 3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid?
The InChIKey is KHSJIVMJWATPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-11(2,7-10(14)15)8-13(3)9-5-4-6-12-9/h4-6,12H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid?
3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid has a molecular weight of 210.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid is sourced from PubChem (CID 115220280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).