tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate

C12H14ClN3O2 — CID 58554110

IUPACtert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNc1ncc(C#N)cc1Cl
InChIInChI=1S/C12H14ClN3O2/c1-12(2,3)18-10(17)7-16-11-9(13)4-8(5-14)6-15-11/h4,6H,7H2,1-3H3,(H,15,16)
InChIKeyOXYCPTXNSCXYRG-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.36
Rot. Bonds3

About tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate

tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate (PubChem CID 58554110) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate
PubChem CID58554110
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Nametert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNc1ncc(C#N)cc1Cl
InChIInChI=1S/C12H14ClN3O2/c1-12(2,3)18-10(17)7-16-11-9(13)4-8(5-14)6-15-11/h4,6H,7H2,1-3H3,(H,15,16)
InChIKeyOXYCPTXNSCXYRG-UHFFFAOYSA-N
XLogP2.36
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate (CID 58554110) is tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate is CC(C)(C)OC(=O)CNc1ncc(C#N)cc1Cl.
What is the InChIKey of tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate?
The InChIKey is OXYCPTXNSCXYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-12(2,3)18-10(17)7-16-11-9(13)4-8(5-14)6-15-11/h4,6H,7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate?
tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate has a molecular weight of 267.72 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate is sourced from PubChem (CID 58554110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).