[2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate

C13H14ClNO3 — CID 7717410

IUPAC[2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO3/c14-10-5-2-6-11(7-10)15-12(16)8-18-13(17)9-3-1-4-9/h2,5-7,9H,1,3-4,8H2,(H,15,16)
InChIKeyPNANTPPFSNEASO-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.62
Rot. Bonds4

About [2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate

[2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 7717410) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate
PubChem CID7717410
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO3/c14-10-5-2-6-11(7-10)15-12(16)8-18-13(17)9-3-1-4-9/h2,5-7,9H,1,3-4,8H2,(H,15,16)
InChIKeyPNANTPPFSNEASO-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate (CID 7717410) is [2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate is O=C(COC(=O)C1CCC1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is PNANTPPFSNEASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-10-5-2-6-11(7-10)15-12(16)8-18-13(17)9-3-1-4-9/h2,5-7,9H,1,3-4,8H2,(H,15,16).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate?
[2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 267.71 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 7717410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).