2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate

C17H22ClFN2O4 — CID 130331394

IUPAC2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate
SMILESCCC(C(=O)NC1(c2ncc(Cl)cc2F)COC1)C(=O)OCC(C)C
InChIInChI=1S/C17H22ClFN2O4/c1-4-12(16(23)25-7-10(2)3)15(22)21-17(8-24-9-17)14-13(19)5-11(18)6-20-14/h5-6,10,12H,4,7-9H2,1-3H3,(H,21,22)
InChIKeyKTZICBOLWAOAJH-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.44
Rot. Bonds7

About 2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate

2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate (PubChem CID 130331394) has the molecular formula C17H22ClFN2O4 and a molecular weight of 372.82 g/mol. Its IUPAC name is 2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate
PubChem CID130331394
Molecular FormulaC17H22ClFN2O4
Molecular Weight372.82 g/mol
Exact Mass372.13
IUPAC Name2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate
SMILESCCC(C(=O)NC1(c2ncc(Cl)cc2F)COC1)C(=O)OCC(C)C
InChIInChI=1S/C17H22ClFN2O4/c1-4-12(16(23)25-7-10(2)3)15(22)21-17(8-24-9-17)14-13(19)5-11(18)6-20-14/h5-6,10,12H,4,7-9H2,1-3H3,(H,21,22)
InChIKeyKTZICBOLWAOAJH-UHFFFAOYSA-N
XLogP2.44
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.44
H-Bond Donors ≤ 51
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 2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate?
The IUPAC name of 2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate (CID 130331394) is 2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate.
What is the SMILES notation for 2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate?
The canonical SMILES for 2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate is CCC(C(=O)NC1(c2ncc(Cl)cc2F)COC1)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate?
The InChIKey is KTZICBOLWAOAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O4/c1-4-12(16(23)25-7-10(2)3)15(22)21-17(8-24-9-17)14-13(19)5-11(18)6-20-14/h5-6,10,12H,4,7-9H2,1-3H3,(H,21,22).
What are the key properties of 2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate?
2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate has a molecular weight of 372.82 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate is sourced from PubChem (CID 130331394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).