(3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid

C8H12N2O2 — CID 130676194

IUPAC(3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid
SMILESCc1c[nH]cc1[C@H](N)CC(=O)O
InChIInChI=1S/C8H12N2O2/c1-5-3-10-4-6(5)7(9)2-8(11)12/h3-4,7,10H,2,9H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyOFHQCKBMRREGIB-SSDOTTSWSA-N
MW168.20 g/mol
LogP0.80
Rot. Bonds3

About (3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid

(3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid (PubChem CID 130676194) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid
PubChem CID130676194
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid
SMILESCc1c[nH]cc1[C@H](N)CC(=O)O
InChIInChI=1S/C8H12N2O2/c1-5-3-10-4-6(5)7(9)2-8(11)12/h3-4,7,10H,2,9H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyOFHQCKBMRREGIB-SSDOTTSWSA-N
XLogP0.80
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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(3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid
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3-amino-3-(2,6-dimethylphenyl)propanoic acid
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(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
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CID 131076446
3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791799
(3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
CID 79583983
(3R)-3-amino-3-(1,3-dimethylpyrazol-4-yl)propanoic acid
CID 83089212
3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130043623
3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
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CID 117431226

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of (3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid (CID 130676194) is (3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for (3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid is Cc1c[nH]cc1[C@H](N)CC(=O)O.
What is the InChIKey of (3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid?
The InChIKey is OFHQCKBMRREGIB-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-3-10-4-6(5)7(9)2-8(11)12/h3-4,7,10H,2,9H2,1H3,(H,11,12)/t7-/m1/s1.
What are the key properties of (3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid?
(3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 130676194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).