[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate

C14H15F2NO4 — CID 8729638

IUPAC[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CCCO1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C14H15F2NO4/c1-8(21-14(19)11-6-3-7-20-11)13(18)17-12-9(15)4-2-5-10(12)16/h2,4-5,8,11H,3,6-7H2,1H3,(H,17,18)/t8-,11-/m0/s1
InChIKeyLXGKYJSKHPXBRZ-KWQFWETISA-N
MW299.27 g/mol
LogP2.01
Rot. Bonds4

About [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate (PubChem CID 8729638) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
PubChem CID8729638
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CCCO1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C14H15F2NO4/c1-8(21-14(19)11-6-3-7-20-11)13(18)17-12-9(15)4-2-5-10(12)16/h2,4-5,8,11H,3,6-7H2,1H3,(H,17,18)/t8-,11-/m0/s1
InChIKeyLXGKYJSKHPXBRZ-KWQFWETISA-N
XLogP2.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729869
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729520
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
CID 8729837
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738626
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
CID 1431917
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729981
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8730078
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46629660
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732563
1-cyanoethyl oxolane-2-carboxylate
CID 130634769
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729718
(2,6-difluorophenyl)-(oxolan-2-yl)methanone
CID 65331301

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate?
The IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate (CID 8729638) is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate is C[C@H](OC(=O)[C@@H]1CCCO1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate?
The InChIKey is LXGKYJSKHPXBRZ-KWQFWETISA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-8(21-14(19)11-6-3-7-20-11)13(18)17-12-9(15)4-2-5-10(12)16/h2,4-5,8,11H,3,6-7H2,1H3,(H,17,18)/t8-,11-/m0/s1.
What are the key properties of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate?
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate has a molecular weight of 299.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate is sourced from PubChem (CID 8729638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).