3-amino-2-(1-methylpyrrol-3-yl)propanoic acid

C8H12N2O2 — CID 82413332

IUPAC3-amino-2-(1-methylpyrrol-3-yl)propanoic acid
SMILESCn1ccc(C(CN)C(=O)O)c1
InChIInChI=1S/C8H12N2O2/c1-10-3-2-6(5-10)7(4-9)8(11)12/h2-3,5,7H,4,9H2,1H3,(H,11,12)
InChIKeyVFVZJDUIWBJQHO-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.15
Rot. Bonds3

About 3-amino-2-(1-methylpyrrol-3-yl)propanoic acid

3-amino-2-(1-methylpyrrol-3-yl)propanoic acid (PubChem CID 82413332) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-amino-2-(1-methylpyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(1-methylpyrrol-3-yl)propanoic acid
PubChem CID82413332
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-amino-2-(1-methylpyrrol-3-yl)propanoic acid
SMILESCn1ccc(C(CN)C(=O)O)c1
InChIInChI=1S/C8H12N2O2/c1-10-3-2-6(5-10)7(4-9)8(11)12/h2-3,5,7H,4,9H2,1H3,(H,11,12)
InChIKeyVFVZJDUIWBJQHO-UHFFFAOYSA-N
XLogP0.15
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 112545863
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CID 82490710
2-cyclopropyl-2-(1-methylpyrrol-3-yl)acetic acid
CID 82468283
3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid
CID 117384787
2-(1-methylpyrrol-3-yl)-2-piperidin-1-ylacetic acid
CID 82473039
3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid
CID 117116162
3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117402110
2-(1-methylpyrrol-3-yl)acetic acid
CID 26722643
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808
3-amino-2-(2,5-dimethylpyrazol-3-yl)propanoic acid
CID 82601652

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-methylpyrrol-3-yl)propanoic acid?
The IUPAC name of 3-amino-2-(1-methylpyrrol-3-yl)propanoic acid (CID 82413332) is 3-amino-2-(1-methylpyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(1-methylpyrrol-3-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(1-methylpyrrol-3-yl)propanoic acid is Cn1ccc(C(CN)C(=O)O)c1.
What is the InChIKey of 3-amino-2-(1-methylpyrrol-3-yl)propanoic acid?
The InChIKey is VFVZJDUIWBJQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-10-3-2-6(5-10)7(4-9)8(11)12/h2-3,5,7H,4,9H2,1H3,(H,11,12).
What are the key properties of 3-amino-2-(1-methylpyrrol-3-yl)propanoic acid?
3-amino-2-(1-methylpyrrol-3-yl)propanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-methylpyrrol-3-yl)propanoic acid is sourced from PubChem (CID 82413332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).