2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid

C12H15ClN2O2 — CID 77128938

IUPAC2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid
SMILESNC(C(=O)O)c1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c13-9-7-8(11(14)12(16)17)3-4-10(9)15-5-1-2-6-15/h3-4,7,11H,1-2,5-6,14H2,(H,16,17)
InChIKeyVQOBEIJRCRSJKV-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.02
Rot. Bonds3

About 2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid

2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid (PubChem CID 77128938) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid
PubChem CID77128938
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid
SMILESNC(C(=O)O)c1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c13-9-7-8(11(14)12(16)17)3-4-10(9)15-5-1-2-6-15/h3-4,7,11H,1-2,5-6,14H2,(H,16,17)
InChIKeyVQOBEIJRCRSJKV-UHFFFAOYSA-N
XLogP2.02
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid (CID 77128938) is 2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid is NC(C(=O)O)c1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of 2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid?
The InChIKey is VQOBEIJRCRSJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-9-7-8(11(14)12(16)17)3-4-10(9)15-5-1-2-6-15/h3-4,7,11H,1-2,5-6,14H2,(H,16,17).
What are the key properties of 2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid?
2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid has a molecular weight of 254.72 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid is sourced from PubChem (CID 77128938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).