[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate

C12H13ClN2O3 — CID 2084415

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H13ClN2O3/c13-9-4-5-10(14-6-9)15-11(16)7-18-12(17)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,15,16)
InChIKeyHMIZMUGSLOFDRO-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.02
Rot. Bonds4

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 2084415) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate
PubChem CID2084415
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H13ClN2O3/c13-9-4-5-10(14-6-9)15-11(16)7-18-12(17)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,15,16)
InChIKeyHMIZMUGSLOFDRO-UHFFFAOYSA-N
XLogP2.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate (CID 2084415) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate is O=C(COC(=O)C1CCC1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is HMIZMUGSLOFDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-9-4-5-10(14-6-9)15-11(16)7-18-12(17)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,15,16).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 268.70 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 2084415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).