propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate

C14H17ClFN3O4 — CID 19972822

IUPACpropan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate
SMILESCC(C)OC(=O)c1cc(NC(=O)N2CCOCN2)c(F)cc1Cl
InChIInChI=1S/C14H17ClFN3O4/c1-8(2)23-13(20)9-5-12(11(16)6-10(9)15)18-14(21)19-3-4-22-7-17-19/h5-6,8,17H,3-4,7H2,1-2H3,(H,18,21)
InChIKeyMUCZWPDWDNSQPP-UHFFFAOYSA-N
MW345.76 g/mol
LogP2.37
Rot. Bonds3

About propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate

propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate (PubChem CID 19972822) has the molecular formula C14H17ClFN3O4 and a molecular weight of 345.76 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate
PubChem CID19972822
Molecular FormulaC14H17ClFN3O4
Molecular Weight345.76 g/mol
Exact Mass345.09
IUPAC Namepropan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate
SMILESCC(C)OC(=O)c1cc(NC(=O)N2CCOCN2)c(F)cc1Cl
InChIInChI=1S/C14H17ClFN3O4/c1-8(2)23-13(20)9-5-12(11(16)6-10(9)15)18-14(21)19-3-4-22-7-17-19/h5-6,8,17H,3-4,7H2,1-2H3,(H,18,21)
InChIKeyMUCZWPDWDNSQPP-UHFFFAOYSA-N
XLogP2.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate
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propan-2-yl 2-chloro-5-fluorobenzoate
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[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
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ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate?
The IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate (CID 19972822) is propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate?
The canonical SMILES for propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate is CC(C)OC(=O)c1cc(NC(=O)N2CCOCN2)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate?
The InChIKey is MUCZWPDWDNSQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O4/c1-8(2)23-13(20)9-5-12(11(16)6-10(9)15)18-14(21)19-3-4-22-7-17-19/h5-6,8,17H,3-4,7H2,1-2H3,(H,18,21).
What are the key properties of propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate?
propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate has a molecular weight of 345.76 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate is sourced from PubChem (CID 19972822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).