methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate

C15H15ClFN3O5 — CID 18006101

IUPACmethyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate
SMILESC#CCOc1cc(NC(=O)N2COCCN2C(=O)OC)c(F)cc1Cl
InChIInChI=1S/C15H15ClFN3O5/c1-3-5-25-13-8-12(11(17)7-10(13)16)18-14(21)20-9-24-6-4-19(20)15(22)23-2/h1,7-8H,4-6,9H2,2H3,(H,18,21)
InChIKeyUJWKGLNODJHNEZ-UHFFFAOYSA-N
MW371.75 g/mol
LogP2.30
Rot. Bonds3

About methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate

methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate (PubChem CID 18006101) has the molecular formula C15H15ClFN3O5 and a molecular weight of 371.75 g/mol. Its IUPAC name is methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate
PubChem CID18006101
Molecular FormulaC15H15ClFN3O5
Molecular Weight371.75 g/mol
Exact Mass371.07
IUPAC Namemethyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate
SMILESC#CCOc1cc(NC(=O)N2COCCN2C(=O)OC)c(F)cc1Cl
InChIInChI=1S/C15H15ClFN3O5/c1-3-5-25-13-8-12(11(17)7-10(13)16)18-14(21)20-9-24-6-4-19(20)15(22)23-2/h1,7-8H,4-6,9H2,2H3,(H,18,21)
InChIKeyUJWKGLNODJHNEZ-UHFFFAOYSA-N
XLogP2.30
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate?
The IUPAC name of methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate (CID 18006101) is methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate?
The canonical SMILES for methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate is C#CCOc1cc(NC(=O)N2COCCN2C(=O)OC)c(F)cc1Cl.
What is the InChIKey of methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate?
The InChIKey is UJWKGLNODJHNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O5/c1-3-5-25-13-8-12(11(17)7-10(13)16)18-14(21)20-9-24-6-4-19(20)15(22)23-2/h1,7-8H,4-6,9H2,2H3,(H,18,21).
What are the key properties of methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate?
methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate has a molecular weight of 371.75 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate is sourced from PubChem (CID 18006101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).