4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid

C9H13ClN2O2 — CID 84682309

IUPAC4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid
SMILESCn1cc(C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C9H13ClN2O2/c1-12-5-6(4-8(12)10)7(11)2-3-9(13)14/h4-5,7H,2-3,11H2,1H3,(H,13,14)
InChIKeyPJQCANCPNNIDMN-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.54
Rot. Bonds4

About 4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid

4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid (PubChem CID 84682309) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid
PubChem CID84682309
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid
SMILESCn1cc(C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C9H13ClN2O2/c1-12-5-6(4-8(12)10)7(11)2-3-9(13)14/h4-5,7H,2-3,11H2,1H3,(H,13,14)
InChIKeyPJQCANCPNNIDMN-UHFFFAOYSA-N
XLogP1.54
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid?
The IUPAC name of 4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid (CID 84682309) is 4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid is Cn1cc(C(N)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid?
The InChIKey is PJQCANCPNNIDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-12-5-6(4-8(12)10)7(11)2-3-9(13)14/h4-5,7H,2-3,11H2,1H3,(H,13,14).
What are the key properties of 4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid?
4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid has a molecular weight of 216.67 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid is sourced from PubChem (CID 84682309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).