1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid

C8H12N2O2 — CID 167442409

IUPAC1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid
SMILESC[C@H](N)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C8H12N2O2/c1-6(9)4-10-3-2-7(5-10)8(11)12/h2-3,5-6H,4,9H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyOIQHOKWCSRZXHB-LURJTMIESA-N
MW168.20 g/mol
LogP0.53
Rot. Bonds3

About 1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid

1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid (PubChem CID 167442409) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid
PubChem CID167442409
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid
SMILESC[C@H](N)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C8H12N2O2/c1-6(9)4-10-3-2-7(5-10)8(11)12/h2-3,5-6H,4,9H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyOIQHOKWCSRZXHB-LURJTMIESA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid (CID 167442409) is 1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid is C[C@H](N)Cn1ccc(C(=O)O)c1.
What is the InChIKey of 1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid?
The InChIKey is OIQHOKWCSRZXHB-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(9)4-10-3-2-7(5-10)8(11)12/h2-3,5-6H,4,9H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of 1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid?
1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 167442409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).