methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate

C12H15ClN2O3 — CID 4098887

IUPACmethyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cccnc1Cl)C(C)C
InChIInChI=1S/C12H15ClN2O3/c1-7(2)9(12(17)18-3)15-11(16)8-5-4-6-14-10(8)13/h4-7,9H,1-3H3,(H,15,16)
InChIKeyPDNJMHKMLQQDHL-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.66
Rot. Bonds4

About methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate

methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate (PubChem CID 4098887) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate
PubChem CID4098887
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Namemethyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cccnc1Cl)C(C)C
InChIInChI=1S/C12H15ClN2O3/c1-7(2)9(12(17)18-3)15-11(16)8-5-4-6-14-10(8)13/h4-7,9H,1-3H3,(H,15,16)
InChIKeyPDNJMHKMLQQDHL-UHFFFAOYSA-N
XLogP1.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate (CID 4098887) is methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cccnc1Cl)C(C)C.
What is the InChIKey of methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate?
The InChIKey is PDNJMHKMLQQDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(2)9(12(17)18-3)15-11(16)8-5-4-6-14-10(8)13/h4-7,9H,1-3H3,(H,15,16).
What are the key properties of methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate?
methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate has a molecular weight of 270.72 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 4098887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).