4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid

C8H12N2O2 — CID 82413397

IUPAC4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1[nH]c(C(=O)O)cc1N
InChIInChI=1S/C8H12N2O2/c1-4(2)7-5(9)3-6(10-7)8(11)12/h3-4,10H,9H2,1-2H3,(H,11,12)
InChIKeyVVALMKQYUFTGKX-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.42
Rot. Bonds2

About 4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid

4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 82413397) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID82413397
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1[nH]c(C(=O)O)cc1N
InChIInChI=1S/C8H12N2O2/c1-4(2)7-5(9)3-6(10-7)8(11)12/h3-4,10H,9H2,1-2H3,(H,11,12)
InChIKeyVVALMKQYUFTGKX-UHFFFAOYSA-N
XLogP1.42
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 82413397) is 4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1[nH]c(C(=O)O)cc1N.
What is the InChIKey of 4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is VVALMKQYUFTGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4(2)7-5(9)3-6(10-7)8(11)12/h3-4,10H,9H2,1-2H3,(H,11,12).
What are the key properties of 4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid?
4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 82413397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).