tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate

C12H16ClN3O2 — CID 171497583

IUPACtert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate
SMILESCC(C)(C)OC(=O)C/N=C/c1c(N)ccnc1Cl
InChIInChI=1S/C12H16ClN3O2/c1-12(2,3)18-10(17)7-15-6-8-9(14)4-5-16-11(8)13/h4-6H,7H2,1-3H3,(H2,14,16)/b15-6+
InChIKeyNWWXPKMMIXCQHE-GIDUJCDVSA-N
MW269.73 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate

tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate (PubChem CID 171497583) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate
PubChem CID171497583
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Nametert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate
SMILESCC(C)(C)OC(=O)C/N=C/c1c(N)ccnc1Cl
InChIInChI=1S/C12H16ClN3O2/c1-12(2,3)18-10(17)7-15-6-8-9(14)4-5-16-11(8)13/h4-6H,7H2,1-3H3,(H2,14,16)/b15-6+
InChIKeyNWWXPKMMIXCQHE-GIDUJCDVSA-N
XLogP2.08
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate
CID 170797194
3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol
CID 169454250
tert-butyl N-[(Z)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate
CID 97110814
tert-butyl 2-(3-chloropyrazin-2-yl)oxyacetate
CID 172559901
tert-butyl 2-[(2-propan-2-ylphenyl)methylideneamino]acetate
CID 140857551
tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate
CID 140858821
tert-butyl 4-amino-2-fluoropyridine-3-carboxylate
CID 133062943
3-(4-azidobut-1-enyl)-2-chloropyridin-4-amine
CID 170486324
tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate
CID 167722040
tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate
CID 86641480
tert-butyl 2-[(2-methylpyrimidin-4-yl)methylamino]acetate
CID 61016078
tert-butyl 2-(3-amino-2,6-dichloro-4-pyridinyl)acetate
CID 149020949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate?
The IUPAC name of tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate (CID 171497583) is tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate is CC(C)(C)OC(=O)C/N=C/c1c(N)ccnc1Cl.
What is the InChIKey of tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate?
The InChIKey is NWWXPKMMIXCQHE-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-12(2,3)18-10(17)7-15-6-8-9(14)4-5-16-11(8)13/h4-6H,7H2,1-3H3,(H2,14,16)/b15-6+.
What are the key properties of tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate?
tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate has a molecular weight of 269.73 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-amino-2-chloro-3-pyridinyl)methylideneamino]acetate is sourced from PubChem (CID 171497583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).