1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

C16H14Cl2N2O5 — CID 120530828

IUPAC1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1cc(COc2c(Cl)cccc2Cl)on1
InChIInChI=1S/C16H14Cl2N2O5/c17-10-3-1-4-11(18)13(10)24-8-9-7-12(20-25-9)14(21)19-16(15(22)23)5-2-6-16/h1,3-4,7H,2,5-6,8H2,(H,19,21)(H,22,23)
InChIKeyWPTTWXOZXWSVIG-UHFFFAOYSA-N
MW385.20 g/mol
LogP3.30
Rot. Bonds6

About 1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120530828) has the molecular formula C16H14Cl2N2O5 and a molecular weight of 385.20 g/mol. Its IUPAC name is 1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120530828
Molecular FormulaC16H14Cl2N2O5
Molecular Weight385.20 g/mol
Exact Mass384.03
IUPAC Name1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1cc(COc2c(Cl)cccc2Cl)on1
InChIInChI=1S/C16H14Cl2N2O5/c17-10-3-1-4-11(18)13(10)24-8-9-7-12(20-25-9)14(21)19-16(15(22)23)5-2-6-16/h1,3-4,7H,2,5-6,8H2,(H,19,21)(H,22,23)
InChIKeyWPTTWXOZXWSVIG-UHFFFAOYSA-N
XLogP3.30
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 120530828) is 1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC1)c1cc(COc2c(Cl)cccc2Cl)on1.
What is the InChIKey of 1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is WPTTWXOZXWSVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O5/c17-10-3-1-4-11(18)13(10)24-8-9-7-12(20-25-9)14(21)19-16(15(22)23)5-2-6-16/h1,3-4,7H,2,5-6,8H2,(H,19,21)(H,22,23).
What are the key properties of 1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 385.20 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120530828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).