methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate

C16H18Cl2N2O5 — CID 167086156

IUPACmethyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)C1(C(=O)Nc2cc(Cl)cc(Cl)c2)CCO1
InChIInChI=1S/C16H18Cl2N2O5/c1-9(5-13(21)24-2)19-14(22)16(3-4-25-16)15(23)20-12-7-10(17)6-11(18)8-12/h6-9H,3-5H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyRQGNRKJXYJCDEO-UHFFFAOYSA-N
MW389.24 g/mol
LogP2.16
Rot. Bonds6

About methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate

methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate (PubChem CID 167086156) has the molecular formula C16H18Cl2N2O5 and a molecular weight of 389.24 g/mol. Its IUPAC name is methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate
PubChem CID167086156
Molecular FormulaC16H18Cl2N2O5
Molecular Weight389.24 g/mol
Exact Mass388.06
IUPAC Namemethyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)C1(C(=O)Nc2cc(Cl)cc(Cl)c2)CCO1
InChIInChI=1S/C16H18Cl2N2O5/c1-9(5-13(21)24-2)19-14(22)16(3-4-25-16)15(23)20-12-7-10(17)6-11(18)8-12/h6-9H,3-5H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyRQGNRKJXYJCDEO-UHFFFAOYSA-N
XLogP2.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate (CID 167086156) is methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate is COC(=O)CC(C)NC(=O)C1(C(=O)Nc2cc(Cl)cc(Cl)c2)CCO1.
What is the InChIKey of methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate?
The InChIKey is RQGNRKJXYJCDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O5/c1-9(5-13(21)24-2)19-14(22)16(3-4-25-16)15(23)20-12-7-10(17)6-11(18)8-12/h6-9H,3-5H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate?
methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate has a molecular weight of 389.24 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]oxetane-2-carbonyl]amino]butanoate is sourced from PubChem (CID 167086156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).