[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate

C21H21F2NO5 — CID 33493778

IUPAC[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1OC[C@@H]1CCCO1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C21H21F2NO5/c1-13(20(25)24-18-11-14(22)8-9-17(18)23)29-21(26)16-6-2-3-7-19(16)28-12-15-5-4-10-27-15/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3,(H,24,25)/t13-,15+/m1/s1
InChIKeyXSRUVIXNNIBTAC-HIFRSBDPSA-N
MW405.40 g/mol
LogP3.71
Rot. Bonds7

About [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate (PubChem CID 33493778) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate
PubChem CID33493778
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1OC[C@@H]1CCCO1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C21H21F2NO5/c1-13(20(25)24-18-11-14(22)8-9-17(18)23)29-21(26)16-6-2-3-7-19(16)28-12-15-5-4-10-27-15/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3,(H,24,25)/t13-,15+/m1/s1
InChIKeyXSRUVIXNNIBTAC-HIFRSBDPSA-N
XLogP3.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540281
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540288
3-amino-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-2-methylbutanamide
CID 120500648
(2S)-2-(4-chlorophenoxy)-N-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 41386334
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445362
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733816
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733880
(2R)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 95286084
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581
N-[4-(2-methylpropanoylamino)phenyl]-2-(oxolan-2-ylmethoxy)benzamide
CID 42923990
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
(2R)-2-[5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]anilino]-N-(methylcarbamoyl)propanamide
CID 95323022

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate (CID 33493778) is [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate is C[C@@H](OC(=O)c1ccccc1OC[C@@H]1CCCO1)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is XSRUVIXNNIBTAC-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H21F2NO5/c1-13(20(25)24-18-11-14(22)8-9-17(18)23)29-21(26)16-6-2-3-7-19(16)28-12-15-5-4-10-27-15/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3,(H,24,25)/t13-,15+/m1/s1.
What are the key properties of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate?
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 405.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 33493778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).