2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid

C8H7ClN2O3 — CID 87530358

IUPAC2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid
SMILESN[C@H](C(=O)Cl)c1cc(C(=O)O)ccn1
InChIInChI=1S/C8H7ClN2O3/c9-7(12)6(10)5-3-4(8(13)14)1-2-11-5/h1-3,6H,10H2,(H,13,14)/t6-/m0/s1
InChIKeyGZYRDCALUHTCFN-LURJTMIESA-N
MW214.61 g/mol
LogP0.55
Rot. Bonds3

About 2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid

2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid (PubChem CID 87530358) has the molecular formula C8H7ClN2O3 and a molecular weight of 214.61 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid
PubChem CID87530358
Molecular FormulaC8H7ClN2O3
Molecular Weight214.61 g/mol
Exact Mass214.01
IUPAC Name2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid
SMILESN[C@H](C(=O)Cl)c1cc(C(=O)O)ccn1
InChIInChI=1S/C8H7ClN2O3/c9-7(12)6(10)5-3-4(8(13)14)1-2-11-5/h1-3,6H,10H2,(H,13,14)/t6-/m0/s1
InChIKeyGZYRDCALUHTCFN-LURJTMIESA-N
XLogP0.55
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid (CID 87530358) is 2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid is N[C@H](C(=O)Cl)c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid?
The InChIKey is GZYRDCALUHTCFN-LURJTMIESA-N. The full InChI is InChI=1S/C8H7ClN2O3/c9-7(12)6(10)5-3-4(8(13)14)1-2-11-5/h1-3,6H,10H2,(H,13,14)/t6-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid?
2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid has a molecular weight of 214.61 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-chloro-2-oxoethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 87530358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).