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

C17H22ClFN2O4 — CID 130327036

IUPACtert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate
SMILESCCC(C(=O)NC1(c2ncc(Cl)cc2F)COC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22ClFN2O4/c1-5-11(15(23)25-16(2,3)4)14(22)21-17(8-24-9-17)13-12(19)6-10(18)7-20-13/h6-7,11H,5,8-9H2,1-4H3,(H,21,22)
InChIKeyMWCDYQKEYUDPIQ-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.58
Rot. Bonds5

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

tert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate (PubChem CID 130327036) has the molecular formula C17H22ClFN2O4 and a molecular weight of 372.82 g/mol. Its IUPAC name is tert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate
PubChem CID130327036
Molecular FormulaC17H22ClFN2O4
Molecular Weight372.82 g/mol
Exact Mass372.13
IUPAC Nametert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate
SMILESCCC(C(=O)NC1(c2ncc(Cl)cc2F)COC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22ClFN2O4/c1-5-11(15(23)25-16(2,3)4)14(22)21-17(8-24-9-17)13-12(19)6-10(18)7-20-13/h6-7,11H,5,8-9H2,1-4H3,(H,21,22)
InChIKeyMWCDYQKEYUDPIQ-UHFFFAOYSA-N
XLogP2.58
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.58
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 tert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate?
The IUPAC name of tert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate (CID 130327036) is tert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate.
What is the SMILES notation for tert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate?
The canonical SMILES for tert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate is CCC(C(=O)NC1(c2ncc(Cl)cc2F)COC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate?
The InChIKey is MWCDYQKEYUDPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O4/c1-5-11(15(23)25-16(2,3)4)14(22)21-17(8-24-9-17)13-12(19)6-10(18)7-20-13/h6-7,11H,5,8-9H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate?
tert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate has a molecular weight of 372.82 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]carbamoyl]butanoate is sourced from PubChem (CID 130327036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).