2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid

C9H13NO2 — CID 69093289

IUPAC2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid
SMILESCC(C)(Cc1cc[nH]c1)C(=O)O
InChIInChI=1S/C9H13NO2/c1-9(2,8(11)12)5-7-3-4-10-6-7/h3-4,6,10H,5H2,1-2H3,(H,11,12)
InChIKeyWAWPWKPWCWWMAC-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.67
Rot. Bonds3

About 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid

2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid (PubChem CID 69093289) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid
PubChem CID69093289
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid
SMILESCC(C)(Cc1cc[nH]c1)C(=O)O
InChIInChI=1S/C9H13NO2/c1-9(2,8(11)12)5-7-3-4-10-6-7/h3-4,6,10H,5H2,1-2H3,(H,11,12)
InChIKeyWAWPWKPWCWWMAC-UHFFFAOYSA-N
XLogP1.67
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-pyrrol-3-yl)acetic acid
CID 410424
1H-Pyrrole-3-propanamide
CID 10129992
4-(3-Pyrrolyl)butyric acid
CID 255668
3-(1H-Pyrrol-3-yl)-propionic acid
CID 22135411
3-(4-methyl-1H-pyrrol-3-yl)propanoic acid
CID 15160751
2-amino-3-(1H-pyrrol-3-yl)propanoic acid
CID 14577890
[1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate
CID 2800139
Pyrrole-3,4-diacetic acid
CID 14358081
[(E)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate
CID 135445568
3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoic Acid
CID 1512519
(R)-2-Amino-3-(1H-pyrrol-3-yl)propanoic acid
CID 55277569
2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid
CID 83817011

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid (CID 69093289) is 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid is CC(C)(Cc1cc[nH]c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid?
The InChIKey is WAWPWKPWCWWMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9(2,8(11)12)5-7-3-4-10-6-7/h3-4,6,10H,5H2,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid?
2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 69093289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).